5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide

C33H42F3N3O5S2 — CID 118539245

IUPAC5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c3)n(CC3CCCCC3)c2C)cc1
InChIInChI=1S/C33H42F3N3O5S2/c1-6-45(41,42)26-15-12-23(13-16-26)20-37-31(40)27-19-29(39(22(27)2)21-24-10-8-7-9-11-24)25-14-17-30(28(18-25)33(34,35)36)46(43,44)38-32(3,4)5/h12-19,24,38H,6-11,20-21H2,1-5H3,(H,37,40)
InChIKeySVTLVKSOLMURQE-UHFFFAOYSA-N
MW681.84 g/mol
LogP6.86
Rot. Bonds10

About 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide

5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide (PubChem CID 118539245) has the molecular formula C33H42F3N3O5S2 and a molecular weight of 681.84 g/mol. Its IUPAC name is 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide
PubChem CID118539245
Molecular FormulaC33H42F3N3O5S2
Molecular Weight681.84 g/mol
Exact Mass681.25
IUPAC Name5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c3)n(CC3CCCCC3)c2C)cc1
InChIInChI=1S/C33H42F3N3O5S2/c1-6-45(41,42)26-15-12-23(13-16-26)20-37-31(40)27-19-29(39(22(27)2)21-24-10-8-7-9-11-24)25-14-17-30(28(18-25)33(34,35)36)46(43,44)38-32(3,4)5/h12-19,24,38H,6-11,20-21H2,1-5H3,(H,37,40)
InChIKeySVTLVKSOLMURQE-UHFFFAOYSA-N
XLogP6.86
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
CID 159155665
4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 71581686
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 66562837
1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide
CID 70913773
1-(cyclohexylmethyl)-N-(1-hydroxy-8-oxa-2-azaspiro[4.5]decan-4-yl)-2-methyl-5-[4-(pentan-2-ylsulfamoyl)-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 149144681
N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 10022081
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
CID 58999141
5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide
CID 146357438
N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide
CID 58998936
5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide
CID 123571214
methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate
CID 118539294
N-butyl-1-(cyclohexylmethyl)-5-[4-(2,2-difluoroethoxy)phenyl]-2-methylpyrrole-3-carboxamide
CID 153011506

Frequently Asked Questions

What is the IUPAC name of 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide (CID 118539245) is 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c3)n(CC3CCCCC3)c2C)cc1.
What is the InChIKey of 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is SVTLVKSOLMURQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N3O5S2/c1-6-45(41,42)26-15-12-23(13-16-26)20-37-31(40)27-19-29(39(22(27)2)21-24-10-8-7-9-11-24)25-14-17-30(28(18-25)33(34,35)36)46(43,44)38-32(3,4)5/h12-19,24,38H,6-11,20-21H2,1-5H3,(H,37,40).
What are the key properties of 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide?
5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 681.84 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 118539245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).