1-tert-butyl-4-propan-2-ylsulfonylbenzene;5-chloro-3-methyl-2-propan-2-ylsulfonyl-1-benzothiophene;6-chloro-2-propan-2-ylsulfonyl-1H-benzimidazole;6-chloro-2-propan-2-ylsulfonyl-1-benzothiophene;5-chloro-2-propan-2-ylsulfonylthieno[3,2-b]pyridine;6-chloro-2-propan-2-ylsulfonylthieno[2,3-b]pyridine;4-chloro-2-propan-2-ylsulfonylthieno[3,2-c]pyridine;7-chloro-2-propan-2-ylsulfonylthieno[2,3-c]pyridine;2-(5-chlorothiophen-2-yl)-5-propan-2-ylsulfonylthiophene;2-propan-2-ylsulfonylthieno[2,3-b]pyridine;2-propan-2-ylsulfonylthieno[3,2-b]pyridine;3-(5-propan-2-ylsulfonylthiophen-2-yl)-1,2-oxazole;2-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine;4-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine

C151H165Cl8N11O29S27 — CID 158110550

About 1-tert-butyl-4-propan-2-ylsulfonylbenzene;5-chloro-3-methyl-2-propan-2-ylsulfonyl-1-benzothiophene;6-chloro-2-propan-2-ylsulfonyl-1H-benzimidazole;6-chloro-2-propan-2-ylsulfonyl-1-benzothiophene;5-chloro-2-propan-2-ylsulfonylthieno[3,2-b]pyridine;6-chloro-2-propan-2-ylsulfonylthieno[2,3-b]pyridine;4-chloro-2-propan-2-ylsulfonylthieno[3,2-c]pyridine;7-chloro-2-propan-2-ylsulfonylthieno[2,3-c]pyridine;2-(5-chlorothiophen-2-yl)-5-propan-2-ylsulfonylthiophene;2-propan-2-ylsulfonylthieno[2,3-b]pyridine;2-propan-2-ylsulfonylthieno[3,2-b]pyridine;3-(5-propan-2-ylsulfonylthiophen-2-yl)-1,2-oxazole;2-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine;4-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine

1-tert-butyl-4-propan-2-ylsulfonylbenzene;5-chloro-3-methyl-2-propan-2-ylsulfonyl-1-benzothiophene;6-chloro-2-propan-2-ylsulfonyl-1H-benzimidazole;6-chloro-2-propan-2-ylsulfonyl-1-benzothiophene;5-chloro-2-propan-2-ylsulfonylthieno[3,2-b]pyridine;6-chloro-2-propan-2-ylsulfonylthieno[2,3-b]pyridine;4-chloro-2-propan-2-ylsulfonylthieno[3,2-c]pyridine;7-chloro-2-propan-2-ylsulfonylthieno[2,3-c]pyridine;2-(5-chlorothiophen-2-yl)-5-propan-2-ylsulfonylthiophene;2-propan-2-ylsulfonylthieno[2,3-b]pyridine;2-propan-2-ylsulfonylthieno[3,2-b]pyridine;3-(5-propan-2-ylsulfonylthiophen-2-yl)-1,2-oxazole;2-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine;4-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine (PubChem CID 158110550) has the molecular formula C151H165Cl8N11O29S27 and a molecular weight of 3747.46 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylsulfonylbenzene;5-chloro-3-methyl-2-propan-2-ylsulfonyl-1-benzothiophene;6-chloro-2-propan-2-ylsulfonyl-1H-benzimidazole;6-chloro-2-propan-2-ylsulfonyl-1-benzothiophene;5-chloro-2-propan-2-ylsulfonylthieno[3,2-b]pyridine;6-chloro-2-propan-2-ylsulfonylthieno[2,3-b]pyridine;4-chloro-2-propan-2-ylsulfonylthieno[3,2-c]pyridine;7-chloro-2-propan-2-ylsulfonylthieno[2,3-c]pyridine;2-(5-chlorothiophen-2-yl)-5-propan-2-ylsulfonylthiophene;2-propan-2-ylsulfonylthieno[2,3-b]pyridine;2-propan-2-ylsulfonylthieno[3,2-b]pyridine;3-(5-propan-2-ylsulfonylthiophen-2-yl)-1,2-oxazole;2-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine;4-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine.

Molecular Properties

• Compound Name: 1-tert-butyl-4-propan-2-ylsulfonylbenzene;5-chloro-3-methyl-2-propan-2-ylsulfonyl-1-benzothiophene;6-chloro-2-propan-2-ylsulfonyl-1H-benzimidazole;6-chloro-2-propan-2-ylsulfonyl-1-benzothiophene;5-chloro-2-propan-2-ylsulfonylthieno[3,2-b]pyridine;6-chloro-2-propan-2-ylsulfonylthieno[2,3-b]pyridine;4-chloro-2-propan-2-ylsulfonylthieno[3,2-c]pyridine;7-chloro-2-propan-2-ylsulfonylthieno[2,3-c]pyridine;2-(5-chlorothiophen-2-yl)-5-propan-2-ylsulfonylthiophene;2-propan-2-ylsulfonylthieno[2,3-b]pyridine;2-propan-2-ylsulfonylthieno[3,2-b]pyridine;3-(5-propan-2-ylsulfonylthiophen-2-yl)-1,2-oxazole;2-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine;4-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine
• PubChem CID: 158110550
• Molecular Formula: C151H165Cl8N11O29S27
• Molecular Weight: 3747.46 g/mol
• Exact Mass: 3739.17
• IUPAC Name: 1-tert-butyl-4-propan-2-ylsulfonylbenzene;5-chloro-3-methyl-2-propan-2-ylsulfonyl-1-benzothiophene;6-chloro-2-propan-2-ylsulfonyl-1H-benzimidazole;6-chloro-2-propan-2-ylsulfonyl-1-benzothiophene;5-chloro-2-propan-2-ylsulfonylthieno[3,2-b]pyridine;6-chloro-2-propan-2-ylsulfonylthieno[2,3-b]pyridine;4-chloro-2-propan-2-ylsulfonylthieno[3,2-c]pyridine;7-chloro-2-propan-2-ylsulfonylthieno[2,3-c]pyridine;2-(5-chlorothiophen-2-yl)-5-propan-2-ylsulfonylthiophene;2-propan-2-ylsulfonylthieno[2,3-b]pyridine;2-propan-2-ylsulfonylthieno[3,2-b]pyridine;3-(5-propan-2-ylsulfonylthiophen-2-yl)-1,2-oxazole;2-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine;4-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine
• SMILES: CC(C)S(=O)(=O)c1cc2c(Cl)nccc2s1.CC(C)S(=O)(=O)c1cc2ccc(Cl)cc2s1.CC(C)S(=O)(=O)c1cc2ccc(Cl)nc2s1.CC(C)S(=O)(=O)c1cc2cccnc2s1.CC(C)S(=O)(=O)c1cc2ccnc(Cl)c2s1.CC(C)S(=O)(=O)c1cc2nc(Cl)ccc2s1.CC(C)S(=O)(=O)c1cc2ncccc2s1.CC(C)S(=O)(=O)c1ccc(-c2ccc(Cl)s2)s1.CC(C)S(=O)(=O)c1ccc(-c2ccccn2)s1.CC(C)S(=O)(=O)c1ccc(-c2ccncc2)s1.CC(C)S(=O)(=O)c1ccc(-c2ccon2)s1.CC(C)S(=O)(=O)c1ccc(C(C)(C)C)cc1.CC(C)S(=O)(=O)c1nc2ccc(Cl)cc2[nH]1.Cc1c(S(=O)(=O)C(C)C)sc2ccc(Cl)cc12
• InChI: InChI=1S/C13H20O2S.C12H13ClO2S2.2C12H13NO2S2.C11H11ClO2S3.C11H11ClO2S2.C10H11ClN2O2S.4C10H10ClNO2S2.C10H11NO3S2.2C10H11NO2S2/c1-10(2)16(14,15)12-8-6-11(7-9-12)13(3,4)5;1-7(2)17(14,15)12-8(3)10-6-9(13)4-5-11(10)16-12;1-9(2)17(14,15)12-4-3-11(16-12)10-5-7-13-8-6-10;1-9(2)17(14,15)12-7-6-11(16-12)10-5-3-4-8-13-10;1-7(2)17(13,14)11-6-4-9(16-11)8-3-5-10(12)15-8;1-7(2)16(13,14)11-5-8-3-4-9(12)6-10(8)15-11;1-6(2)16(14,15)10-12-8-4-3-7(11)5-9(8)13-10;1-6(2)16(13,14)9-5-7-8(15-9)3-4-12-10(7)11;1-6(2)16(13,14)10-5-7-8(15-10)3-4-9(11)12-7;1-6(2)16(13,14)8-5-7-3-4-12-10(11)9(7)15-8;1-6(2)16(13,14)9-5-7-3-4-8(11)12-10(7)15-9;1-7(2)16(12,13)10-4-3-9(15-10)8-5-6-14-11-8;1-7(2)15(12,13)10-6-8-9(14-10)4-3-5-11-8;1-7(2)15(12,13)9-6-8-4-3-5-11-10(8)14-9/h6-10H,1-5H3;4-7H,1-3H3;2*3-9H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;3-6H,1-2H3,(H,12,13);4*3-6H,1-2H3;3-7H,1-2H3;2*3-7H,1-2H3
• InChIKey: FQJKJZDWQBTPAB-UHFFFAOYSA-N
• XLogP: 43.71
• TPSA: 635.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 52
• Rotatable Bonds: 32
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3747.46
LogP ≤ 5	43.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propan-2-ylsulfonylbenzene;5-chloro-3-methyl-2-propan-2-ylsulfonyl-1-benzothiophene;6-chloro-2-propan-2-ylsulfonyl-1H-benzimidazole;6-chloro-2-propan-2-ylsulfonyl-1-benzothiophene;5-chloro-2-propan-2-ylsulfonylthieno[3,2-b]pyridine;6-chloro-2-propan-2-ylsulfonylthieno[2,3-b]pyridine;4-chloro-2-propan-2-ylsulfonylthieno[3,2-c]pyridine;7-chloro-2-propan-2-ylsulfonylthieno[2,3-c]pyridine;2-(5-chlorothiophen-2-yl)-5-propan-2-ylsulfonylthiophene;2-propan-2-ylsulfonylthieno[2,3-b]pyridine;2-propan-2-ylsulfonylthieno[3,2-b]pyridine;3-(5-propan-2-ylsulfonylthiophen-2-yl)-1,2-oxazole;2-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine;4-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine?

The IUPAC name of 1-tert-butyl-4-propan-2-ylsulfonylbenzene;5-chloro-3-methyl-2-propan-2-ylsulfonyl-1-benzothiophene;6-chloro-2-propan-2-ylsulfonyl-1H-benzimidazole;6-chloro-2-propan-2-ylsulfonyl-1-benzothiophene;5-chloro-2-propan-2-ylsulfonylthieno[3,2-b]pyridine;6-chloro-2-propan-2-ylsulfonylthieno[2,3-b]pyridine;4-chloro-2-propan-2-ylsulfonylthieno[3,2-c]pyridine;7-chloro-2-propan-2-ylsulfonylthieno[2,3-c]pyridine;2-(5-chlorothiophen-2-yl)-5-propan-2-ylsulfonylthiophene;2-propan-2-ylsulfonylthieno[2,3-b]pyridine;2-propan-2-ylsulfonylthieno[3,2-b]pyridine;3-(5-propan-2-ylsulfonylthiophen-2-yl)-1,2-oxazole;2-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine;4-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine (CID 158110550) is 1-tert-butyl-4-propan-2-ylsulfonylbenzene;5-chloro-3-methyl-2-propan-2-ylsulfonyl-1-benzothiophene;6-chloro-2-propan-2-ylsulfonyl-1H-benzimidazole;6-chloro-2-propan-2-ylsulfonyl-1-benzothiophene;5-chloro-2-propan-2-ylsulfonylthieno[3,2-b]pyridine;6-chloro-2-propan-2-ylsulfonylthieno[2,3-b]pyridine;4-chloro-2-propan-2-ylsulfonylthieno[3,2-c]pyridine;7-chloro-2-propan-2-ylsulfonylthieno[2,3-c]pyridine;2-(5-chlorothiophen-2-yl)-5-propan-2-ylsulfonylthiophene;2-propan-2-ylsulfonylthieno[2,3-b]pyridine;2-propan-2-ylsulfonylthieno[3,2-b]pyridine;3-(5-propan-2-ylsulfonylthiophen-2-yl)-1,2-oxazole;2-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine;4-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine.

What is the SMILES notation for 1-tert-butyl-4-propan-2-ylsulfonylbenzene;5-chloro-3-methyl-2-propan-2-ylsulfonyl-1-benzothiophene;6-chloro-2-propan-2-ylsulfonyl-1H-benzimidazole;6-chloro-2-propan-2-ylsulfonyl-1-benzothiophene;5-chloro-2-propan-2-ylsulfonylthieno[3,2-b]pyridine;6-chloro-2-propan-2-ylsulfonylthieno[2,3-b]pyridine;4-chloro-2-propan-2-ylsulfonylthieno[3,2-c]pyridine;7-chloro-2-propan-2-ylsulfonylthieno[2,3-c]pyridine;2-(5-chlorothiophen-2-yl)-5-propan-2-ylsulfonylthiophene;2-propan-2-ylsulfonylthieno[2,3-b]pyridine;2-propan-2-ylsulfonylthieno[3,2-b]pyridine;3-(5-propan-2-ylsulfonylthiophen-2-yl)-1,2-oxazole;2-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine;4-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine?

The canonical SMILES for 1-tert-butyl-4-propan-2-ylsulfonylbenzene;5-chloro-3-methyl-2-propan-2-ylsulfonyl-1-benzothiophene;6-chloro-2-propan-2-ylsulfonyl-1H-benzimidazole;6-chloro-2-propan-2-ylsulfonyl-1-benzothiophene;5-chloro-2-propan-2-ylsulfonylthieno[3,2-b]pyridine;6-chloro-2-propan-2-ylsulfonylthieno[2,3-b]pyridine;4-chloro-2-propan-2-ylsulfonylthieno[3,2-c]pyridine;7-chloro-2-propan-2-ylsulfonylthieno[2,3-c]pyridine;2-(5-chlorothiophen-2-yl)-5-propan-2-ylsulfonylthiophene;2-propan-2-ylsulfonylthieno[2,3-b]pyridine;2-propan-2-ylsulfonylthieno[3,2-b]pyridine;3-(5-propan-2-ylsulfonylthiophen-2-yl)-1,2-oxazole;2-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine;4-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine is CC(C)S(=O)(=O)c1cc2c(Cl)nccc2s1.CC(C)S(=O)(=O)c1cc2ccc(Cl)cc2s1.CC(C)S(=O)(=O)c1cc2ccc(Cl)nc2s1.CC(C)S(=O)(=O)c1cc2cccnc2s1.CC(C)S(=O)(=O)c1cc2ccnc(Cl)c2s1.CC(C)S(=O)(=O)c1cc2nc(Cl)ccc2s1.CC(C)S(=O)(=O)c1cc2ncccc2s1.CC(C)S(=O)(=O)c1ccc(-c2ccc(Cl)s2)s1.CC(C)S(=O)(=O)c1ccc(-c2ccccn2)s1.CC(C)S(=O)(=O)c1ccc(-c2ccncc2)s1.CC(C)S(=O)(=O)c1ccc(-c2ccon2)s1.CC(C)S(=O)(=O)c1ccc(C(C)(C)C)cc1.CC(C)S(=O)(=O)c1nc2ccc(Cl)cc2[nH]1.Cc1c(S(=O)(=O)C(C)C)sc2ccc(Cl)cc12.

What is the InChIKey of 1-tert-butyl-4-propan-2-ylsulfonylbenzene;5-chloro-3-methyl-2-propan-2-ylsulfonyl-1-benzothiophene;6-chloro-2-propan-2-ylsulfonyl-1H-benzimidazole;6-chloro-2-propan-2-ylsulfonyl-1-benzothiophene;5-chloro-2-propan-2-ylsulfonylthieno[3,2-b]pyridine;6-chloro-2-propan-2-ylsulfonylthieno[2,3-b]pyridine;4-chloro-2-propan-2-ylsulfonylthieno[3,2-c]pyridine;7-chloro-2-propan-2-ylsulfonylthieno[2,3-c]pyridine;2-(5-chlorothiophen-2-yl)-5-propan-2-ylsulfonylthiophene;2-propan-2-ylsulfonylthieno[2,3-b]pyridine;2-propan-2-ylsulfonylthieno[3,2-b]pyridine;3-(5-propan-2-ylsulfonylthiophen-2-yl)-1,2-oxazole;2-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine;4-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine?

The InChIKey is FQJKJZDWQBTPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S.C12H13ClO2S2.2C12H13NO2S2.C11H11ClO2S3.C11H11ClO2S2.C10H11ClN2O2S.4C10H10ClNO2S2.C10H11NO3S2.2C10H11NO2S2/c1-10(2)16(14,15)12-8-6-11(7-9-12)13(3,4)5;1-7(2)17(14,15)12-8(3)10-6-9(13)4-5-11(10)16-12;1-9(2)17(14,15)12-4-3-11(16-12)10-5-7-13-8-6-10;1-9(2)17(14,15)12-7-6-11(16-12)10-5-3-4-8-13-10;1-7(2)17(13,14)11-6-4-9(16-11)8-3-5-10(12)15-8;1-7(2)16(13,14)11-5-8-3-4-9(12)6-10(8)15-11;1-6(2)16(14,15)10-12-8-4-3-7(11)5-9(8)13-10;1-6(2)16(13,14)9-5-7-8(15-9)3-4-12-10(7)11;1-6(2)16(13,14)10-5-7-8(15-10)3-4-9(11)12-7;1-6(2)16(13,14)8-5-7-3-4-12-10(11)9(7)15-8;1-6(2)16(13,14)9-5-7-3-4-8(11)12-10(7)15-9;1-7(2)16(12,13)10-4-3-9(15-10)8-5-6-14-11-8;1-7(2)15(12,13)10-6-8-9(14-10)4-3-5-11-8;1-7(2)15(12,13)9-6-8-4-3-5-11-10(8)14-9/h6-10H,1-5H3;4-7H,1-3H3;2*3-9H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;3-6H,1-2H3,(H,12,13);4*3-6H,1-2H3;3-7H,1-2H3;2*3-7H,1-2H3.

What are the key properties of 1-tert-butyl-4-propan-2-ylsulfonylbenzene;5-chloro-3-methyl-2-propan-2-ylsulfonyl-1-benzothiophene;6-chloro-2-propan-2-ylsulfonyl-1H-benzimidazole;6-chloro-2-propan-2-ylsulfonyl-1-benzothiophene;5-chloro-2-propan-2-ylsulfonylthieno[3,2-b]pyridine;6-chloro-2-propan-2-ylsulfonylthieno[2,3-b]pyridine;4-chloro-2-propan-2-ylsulfonylthieno[3,2-c]pyridine;7-chloro-2-propan-2-ylsulfonylthieno[2,3-c]pyridine;2-(5-chlorothiophen-2-yl)-5-propan-2-ylsulfonylthiophene;2-propan-2-ylsulfonylthieno[2,3-b]pyridine;2-propan-2-ylsulfonylthieno[3,2-b]pyridine;3-(5-propan-2-ylsulfonylthiophen-2-yl)-1,2-oxazole;2-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine;4-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine?

1-tert-butyl-4-propan-2-ylsulfonylbenzene;5-chloro-3-methyl-2-propan-2-ylsulfonyl-1-benzothiophene;6-chloro-2-propan-2-ylsulfonyl-1H-benzimidazole;6-chloro-2-propan-2-ylsulfonyl-1-benzothiophene;5-chloro-2-propan-2-ylsulfonylthieno[3,2-b]pyridine;6-chloro-2-propan-2-ylsulfonylthieno[2,3-b]pyridine;4-chloro-2-propan-2-ylsulfonylthieno[3,2-c]pyridine;7-chloro-2-propan-2-ylsulfonylthieno[2,3-c]pyridine;2-(5-chlorothiophen-2-yl)-5-propan-2-ylsulfonylthiophene;2-propan-2-ylsulfonylthieno[2,3-b]pyridine;2-propan-2-ylsulfonylthieno[3,2-b]pyridine;3-(5-propan-2-ylsulfonylthiophen-2-yl)-1,2-oxazole;2-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine;4-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine has a molecular weight of 3747.46 g/mol, XLogP of 43.71, 32 rotatable bonds, 1 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-propan-2-ylsulfonylbenzene;5-chloro-3-methyl-2-propan-2-ylsulfonyl-1-benzothiophene;6-chloro-2-propan-2-ylsulfonyl-1H-benzimidazole;6-chloro-2-propan-2-ylsulfonyl-1-benzothiophene;5-chloro-2-propan-2-ylsulfonylthieno[3,2-b]pyridine;6-chloro-2-propan-2-ylsulfonylthieno[2,3-b]pyridine;4-chloro-2-propan-2-ylsulfonylthieno[3,2-c]pyridine;7-chloro-2-propan-2-ylsulfonylthieno[2,3-c]pyridine;2-(5-chlorothiophen-2-yl)-5-propan-2-ylsulfonylthiophene;2-propan-2-ylsulfonylthieno[2,3-b]pyridine;2-propan-2-ylsulfonylthieno[3,2-b]pyridine;3-(5-propan-2-ylsulfonylthiophen-2-yl)-1,2-oxazole;2-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine;4-(5-propan-2-ylsulfonylthiophen-2-yl)pyridine is sourced from PubChem (CID 158110550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).