1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide

C31H47N3O2S — CID 144567397

IUPAC1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NC2CCC2)cn(-c2ccc(S(=O)NC(C)(C)C)c(C(C)(C)C)c2)c1CC1CCCCC1
InChIInChI=1S/C31H47N3O2S/c1-21-25(29(35)32-23-14-11-15-23)20-34(27(21)18-22-12-9-8-10-13-22)24-16-17-28(26(19-24)30(2,3)4)37(36)33-31(5,6)7/h16-17,19-20,22-23,33H,8-15,18H2,1-7H3,(H,32,35)
InChIKeyPBEUGNZWDKSHDH-UHFFFAOYSA-N
MW525.80 g/mol
LogP6.90
Rot. Bonds7

About 1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide

1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide (PubChem CID 144567397) has the molecular formula C31H47N3O2S and a molecular weight of 525.80 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide
PubChem CID144567397
Molecular FormulaC31H47N3O2S
Molecular Weight525.80 g/mol
Exact Mass525.34
IUPAC Name1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NC2CCC2)cn(-c2ccc(S(=O)NC(C)(C)C)c(C(C)(C)C)c2)c1CC1CCCCC1
InChIInChI=1S/C31H47N3O2S/c1-21-25(29(35)32-23-14-11-15-23)20-34(27(21)18-22-12-9-8-10-13-22)24-16-17-28(26(19-24)30(2,3)4)37(36)33-31(5,6)7/h16-17,19-20,22-23,33H,8-15,18H2,1-7H3,(H,32,35)
InChIKeyPBEUGNZWDKSHDH-UHFFFAOYSA-N
XLogP6.90
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.80
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide
CID 118544782
3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118544866
1-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[2-(2,3-dihydro-1H-tetrazol-5-yl)-2-methylpropyl]-4-methylpyrrole-3-carboxamide
CID 122541378
5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide
CID 146357537
N-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 4571848
4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide
CID 144567384
5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide
CID 161368432
2-[3-(cyclohexylcarbamoyl)-2-methylphenyl]acetic acid
CID 121005204
3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 90037629
N-cyclohexyl-2,5-dimethylbenzamide
CID 925443
N-cyclohexyl-3,4-difluoro-2,5-dimethylbenzamide
CID 17067316
4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide
CID 118544825

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide?
The IUPAC name of 1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide (CID 144567397) is 1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide is Cc1c(C(=O)NC2CCC2)cn(-c2ccc(S(=O)NC(C)(C)C)c(C(C)(C)C)c2)c1CC1CCCCC1.
What is the InChIKey of 1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide?
The InChIKey is PBEUGNZWDKSHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O2S/c1-21-25(29(35)32-23-14-11-15-23)20-34(27(21)18-22-12-9-8-10-13-22)24-16-17-28(26(19-24)30(2,3)4)37(36)33-31(5,6)7/h16-17,19-20,22-23,33H,8-15,18H2,1-7H3,(H,32,35).
What are the key properties of 1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide?
1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide has a molecular weight of 525.80 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide is sourced from PubChem (CID 144567397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).