2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide

C70H94ClF6N10O10S3+ — CID 162174140

About 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide

2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide (PubChem CID 162174140) has the molecular formula C70H94ClF6N10O10S3+ and a molecular weight of 1481.22 g/mol. Its IUPAC name is 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide
• PubChem CID: 162174140
• Molecular Formula: C70H94ClF6N10O10S3+
• Molecular Weight: 1481.22 g/mol
• Exact Mass: 1479.59
• IUPAC Name: 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide
• SMILES: CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCC(F)(F)CC1.CC(C)(C)c1nc2cc(S(=O)(=O)N3CCO[C@@H](C(=O)NC4CC4)C3)ccc2n1CC1CCC(F)(F)CC1.[CH2+]C(C)(C)c1nc2cc(S(=O)(=O)N3CCO[C@H](C(=O)NC4CC4)C3)ccc2n1CC1CCC(F)(F)CC1
• InChI: InChI=1S/C26H36F2N4O4S.C26H34F2N4O4S.C18H23ClF2N2O2S/c2*1-25(2,3)24-30-20-14-19(6-7-21(20)32(24)15-17-8-10-26(27,28)11-9-17)37(34,35)31-12-13-36-22(16-31)23(33)29-18-4-5-18;1-17(2,3)16-22-14-10-13(26(19,24)25)4-5-15(14)23(16)11-12-6-8-18(20,21)9-7-12/h6-7,14,17-18,22H,4-5,8-13,15-16H2,1-3H3,(H,29,33);6-7,14,17-18,22H,1,4-5,8-13,15-16H2,2-3H3;4-5,10,12H,6-9,11H2,1-3H3/p+1/t2*22-;/m10./s1
• InChIKey: ZODZRZRYDKDTLI-UNDSNRBDSA-O
• XLogP: 12.56
• TPSA: 239.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.22
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide?

The IUPAC name of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide (CID 162174140) is 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide.

What is the SMILES notation for 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide?

The canonical SMILES for 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide is CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCC(F)(F)CC1.CC(C)(C)c1nc2cc(S(=O)(=O)N3CCO[C@@H](C(=O)NC4CC4)C3)ccc2n1CC1CCC(F)(F)CC1.[CH2+]C(C)(C)c1nc2cc(S(=O)(=O)N3CCO[C@H](C(=O)NC4CC4)C3)ccc2n1CC1CCC(F)(F)CC1.

What is the InChIKey of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide?

The InChIKey is ZODZRZRYDKDTLI-UNDSNRBDSA-O. The full InChI is InChI=1S/C26H36F2N4O4S.C26H34F2N4O4S.C18H23ClF2N2O2S/c2*1-25(2,3)24-30-20-14-19(6-7-21(20)32(24)15-17-8-10-26(27,28)11-9-17)37(34,35)31-12-13-36-22(16-31)23(33)29-18-4-5-18;1-17(2,3)16-22-14-10-13(26(19,24)25)4-5-15(14)23(16)11-12-6-8-18(20,21)9-7-12/h6-7,14,17-18,22H,4-5,8-13,15-16H2,1-3H3,(H,29,33);6-7,14,17-18,22H,1,4-5,8-13,15-16H2,2-3H3;4-5,10,12H,6-9,11H2,1-3H3/p+1/t2*22-;/m10./s1.

What are the key properties of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide?

2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide has a molecular weight of 1481.22 g/mol, XLogP of 12.56, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide is sourced from PubChem (CID 162174140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).