2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole

C38H54ClN5O6S2 — CID 161299296

About 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole

2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole (PubChem CID 161299296) has the molecular formula C38H54ClN5O6S2 and a molecular weight of 776.47 g/mol. Its IUPAC name is 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole.

Molecular Properties

• Compound Name: 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
• PubChem CID: 161299296
• Molecular Formula: C38H54ClN5O6S2
• Molecular Weight: 776.47 g/mol
• Exact Mass: 775.32
• IUPAC Name: 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
• SMILES: CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCOCC1.CC(C)(C)c1nc2cc(S(=O)(=O)N3CCCC3)ccc2n1CC1CCOCC1
• InChI: InChI=1S/C21H31N3O3S.C17H23ClN2O3S/c1-21(2,3)20-22-18-14-17(28(25,26)23-10-4-5-11-23)6-7-19(18)24(20)15-16-8-12-27-13-9-16;1-17(2,3)16-19-14-10-13(24(18,21)22)4-5-15(14)20(16)11-12-6-8-23-9-7-12/h6-7,14,16H,4-5,8-13,15H2,1-3H3;4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: VHJWAXQGVHAFIT-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 125.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.47
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole?

The IUPAC name of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole (CID 161299296) is 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole.

What is the SMILES notation for 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole?

The canonical SMILES for 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole is CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCOCC1.CC(C)(C)c1nc2cc(S(=O)(=O)N3CCCC3)ccc2n1CC1CCOCC1.

What is the InChIKey of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole?

The InChIKey is VHJWAXQGVHAFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S.C17H23ClN2O3S/c1-21(2,3)20-22-18-14-17(28(25,26)23-10-4-5-11-23)6-7-19(18)24(20)15-16-8-12-27-13-9-16;1-17(2,3)16-19-14-10-13(24(18,21)22)4-5-15(14)20(16)11-12-6-8-23-9-7-12/h6-7,14,16H,4-5,8-13,15H2,1-3H3;4-5,10,12H,6-9,11H2,1-3H3.

What are the key properties of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole?

2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole has a molecular weight of 776.47 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole is sourced from PubChem (CID 161299296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).