2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride

C46H50Cl2F6N6O6S2 — CID 160951034

IUPAC2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(S(=O)(=O)Cl)ccc32)CC(C)(C)C1.C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(S(=O)(=O)Cl)ccc32)CC(C)(C)C1
InChIInChI=1S/2C23H25ClF3N3O3S/c2*1-14-10-16(13-22(2,3)12-14)30-20-9-8-18(34(24,31)32)11-19(20)29-21(30)28-15-4-6-17(7-5-15)33-23(25,26)27/h2*4-9,11,14,16H,10,12-13H2,1-3H3,(H,28,29)/t2*14-,16+/m10/s1
InChIKeySVTLLNSWFWNMJT-PTMVTKKISA-N
MW1031.97 g/mol
LogP13.99
Rot. Bonds10

About 2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride

2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride (PubChem CID 160951034) has the molecular formula C46H50Cl2F6N6O6S2 and a molecular weight of 1031.97 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride
PubChem CID160951034
Molecular FormulaC46H50Cl2F6N6O6S2
Molecular Weight1031.97 g/mol
Exact Mass1030.25
IUPAC Name2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(S(=O)(=O)Cl)ccc32)CC(C)(C)C1.C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(S(=O)(=O)Cl)ccc32)CC(C)(C)C1
InChIInChI=1S/2C23H25ClF3N3O3S/c2*1-14-10-16(13-22(2,3)12-14)30-20-9-8-18(34(24,31)32)11-19(20)29-21(30)28-15-4-6-17(7-5-15)33-23(25,26)27/h2*4-9,11,14,16H,10,12-13H2,1-3H3,(H,28,29)/t2*14-,16+/m10/s1
InChIKeySVTLLNSWFWNMJT-PTMVTKKISA-N
XLogP13.99
TPSA146.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.97
LogP ≤ 513.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride?
The IUPAC name of 2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride (CID 160951034) is 2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride.
What is the SMILES notation for 2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride?
The canonical SMILES for 2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride is C[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(S(=O)(=O)Cl)ccc32)CC(C)(C)C1.C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(S(=O)(=O)Cl)ccc32)CC(C)(C)C1.
What is the InChIKey of 2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride?
The InChIKey is SVTLLNSWFWNMJT-PTMVTKKISA-N. The full InChI is InChI=1S/2C23H25ClF3N3O3S/c2*1-14-10-16(13-22(2,3)12-14)30-20-9-8-18(34(24,31)32)11-19(20)29-21(30)28-15-4-6-17(7-5-15)33-23(25,26)27/h2*4-9,11,14,16H,10,12-13H2,1-3H3,(H,28,29)/t2*14-,16+/m10/s1.
What are the key properties of 2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride?
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride has a molecular weight of 1031.97 g/mol, XLogP of 13.99, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride;2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-sulfonyl chloride is sourced from PubChem (CID 160951034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).