2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate

C42H60ClN5O8S2 — CID 159831875

About 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate

2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate (PubChem CID 159831875) has the molecular formula C42H60ClN5O8S2 and a molecular weight of 862.56 g/mol. Its IUPAC name is 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

• Compound Name: 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate
• PubChem CID: 159831875
• Molecular Formula: C42H60ClN5O8S2
• Molecular Weight: 862.56 g/mol
• Exact Mass: 861.36
• IUPAC Name: 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate
• SMILES: CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCOCC1.CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)C1
• InChI: InChI=1S/C25H37N3O5S.C17H23ClN2O3S/c1-5-33-23(29)19-7-6-12-27(17-19)34(30,31)20-8-9-22-21(15-20)26-24(25(2,3)4)28(22)16-18-10-13-32-14-11-18;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/h8-9,15,18-19H,5-7,10-14,16-17H2,1-4H3;4-5,10,12H,6-9,11H2,1-3H3/t19-;/m1./s1
• InChIKey: NNOGUMVJZPTVNJ-FSRHSHDFSA-N
• XLogP: 7.41
• TPSA: 151.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.56
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate?

The IUPAC name of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate (CID 159831875) is 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate.

What is the SMILES notation for 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate?

The canonical SMILES for 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate is CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCOCC1.CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)C1.

What is the InChIKey of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate?

The InChIKey is NNOGUMVJZPTVNJ-FSRHSHDFSA-N. The full InChI is InChI=1S/C25H37N3O5S.C17H23ClN2O3S/c1-5-33-23(29)19-7-6-12-27(17-19)34(30,31)20-8-9-22-21(15-20)26-24(25(2,3)4)28(22)16-18-10-13-32-14-11-18;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/h8-9,15,18-19H,5-7,10-14,16-17H2,1-4H3;4-5,10,12H,6-9,11H2,1-3H3/t19-;/m1./s1.

What are the key properties of 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate?

2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate has a molecular weight of 862.56 g/mol, XLogP of 7.41, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 159831875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).