2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide

C29H31F3N4O5S2 — CID 54452330

IUPAC2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide
SMILESCCCCc1nc2ccc(NS(=O)(=O)C(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C29H31F3N4O5S2/c1-4-5-10-27-33-25-16-15-22(34-42(38,39)19(2)3)17-26(25)36(27)18-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28(37)35-43(40,41)29(30,31)32/h6-9,11-17,19,34H,4-5,10,18H2,1-3H3,(H,35,37)
InChIKeyWVUIHUCNPKJXFI-UHFFFAOYSA-N
MW636.72 g/mol
LogP5.82
Rot. Bonds11

About 2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide

2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide (PubChem CID 54452330) has the molecular formula C29H31F3N4O5S2 and a molecular weight of 636.72 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound Name2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide
PubChem CID54452330
Molecular FormulaC29H31F3N4O5S2
Molecular Weight636.72 g/mol
Exact Mass636.17
IUPAC Name2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide
SMILESCCCCc1nc2ccc(NS(=O)(=O)C(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C29H31F3N4O5S2/c1-4-5-10-27-33-25-16-15-22(34-42(38,39)19(2)3)17-26(25)36(27)18-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28(37)35-43(40,41)29(30,31)32/h6-9,11-17,19,34H,4-5,10,18H2,1-3H3,(H,35,37)
InChIKeyWVUIHUCNPKJXFI-UHFFFAOYSA-N
XLogP5.82
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of 2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide (CID 54452330) is 2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for 2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for 2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide is CCCCc1nc2ccc(NS(=O)(=O)C(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide?
The InChIKey is WVUIHUCNPKJXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O5S2/c1-4-5-10-27-33-25-16-15-22(34-42(38,39)19(2)3)17-26(25)36(27)18-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28(37)35-43(40,41)29(30,31)32/h6-9,11-17,19,34H,4-5,10,18H2,1-3H3,(H,35,37).
What are the key properties of 2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide?
2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide has a molecular weight of 636.72 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-6-(propan-2-ylsulfonylamino)benzimidazol-1-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 54452330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).