5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide

C26H41N3O4S2 — CID 66562837

IUPAC5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C26H41N3O4S2/c1-18-24(34(27,30)31)16-22(29(18)17-19-11-9-8-10-12-19)20-13-14-23(21(15-20)25(2,3)4)35(32,33)28-26(5,6)7/h13-16,19,28H,8-12,17H2,1-7H3,(H2,27,30,31)
InChIKeyWKFIVSFVYLBEMU-UHFFFAOYSA-N
MW523.77 g/mol
LogP5.07
Rot. Bonds6

About 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide

5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide (PubChem CID 66562837) has the molecular formula C26H41N3O4S2 and a molecular weight of 523.77 g/mol. Its IUPAC name is 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
PubChem CID66562837
Molecular FormulaC26H41N3O4S2
Molecular Weight523.77 g/mol
Exact Mass523.25
IUPAC Name5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C26H41N3O4S2/c1-18-24(34(27,30)31)16-22(29(18)17-19-11-9-8-10-12-19)20-13-14-23(21(15-20)25(2,3)4)35(32,33)28-26(5,6)7/h13-16,19,28H,8-12,17H2,1-7H3,(H2,27,30,31)
InChIKeyWKFIVSFVYLBEMU-UHFFFAOYSA-N
XLogP5.07
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.77
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-tert-butyl-4-[tert-butyl(methyl)sulfamoyl]phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide;5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide;5-[4-(tert-butylsulfamoyl)-3-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 158836226
1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide
CID 70913773
5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70914900
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
CID 159155665
5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide
CID 70913837
5-(7-tert-butyl-3-methyl-2H-indazol-5-yl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70913763
5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide
CID 70913452
5-(8-tert-butyl-4-methoxy-4-methyl-2,3-dihydrochromen-6-yl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 66562640
1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-sulfonamide
CID 123508986
3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzamide
CID 70913607
5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 118539245
N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide
CID 70913676

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
The IUPAC name of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide (CID 66562837) is 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
The canonical SMILES for 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide is Cc1c(S(N)(=O)=O)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C(C)(C)C)c2)n1CC1CCCCC1.
What is the InChIKey of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
The InChIKey is WKFIVSFVYLBEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O4S2/c1-18-24(34(27,30)31)16-22(29(18)17-19-11-9-8-10-12-19)20-13-14-23(21(15-20)25(2,3)4)35(32,33)28-26(5,6)7/h13-16,19,28H,8-12,17H2,1-7H3,(H2,27,30,31).
What are the key properties of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide?
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide has a molecular weight of 523.77 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 66562837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).