1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide

C32H49N3O4S — CID 118544782

IUPAC1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NC2CCOCC2)cn(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C(C)(C)C)c2)c1CC1CCCCC1
InChIInChI=1S/C32H49N3O4S/c1-22-26(30(36)33-24-15-17-39-18-16-24)21-35(28(22)19-23-11-9-8-10-12-23)25-13-14-29(27(20-25)31(2,3)4)40(37,38)34-32(5,6)7/h13-14,20-21,23-24,34H,8-12,15-19H2,1-7H3,(H,33,36)
InChIKeyKRVPOTBOLGMQTP-UHFFFAOYSA-N
MW571.83 g/mol
LogP6.19
Rot. Bonds7

About 1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide

1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide (PubChem CID 118544782) has the molecular formula C32H49N3O4S and a molecular weight of 571.83 g/mol. Its IUPAC name is 1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide
PubChem CID118544782
Molecular FormulaC32H49N3O4S
Molecular Weight571.83 g/mol
Exact Mass571.34
IUPAC Name1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NC2CCOCC2)cn(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C(C)(C)C)c2)c1CC1CCCCC1
InChIInChI=1S/C32H49N3O4S/c1-22-26(30(36)33-24-15-17-39-18-16-24)21-35(28(22)19-23-11-9-8-10-12-23)25-13-14-29(27(20-25)31(2,3)4)40(37,38)34-32(5,6)7/h13-14,20-21,23-24,34H,8-12,15-19H2,1-7H3,(H,33,36)
InChIKeyKRVPOTBOLGMQTP-UHFFFAOYSA-N
XLogP6.19
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.83
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide
CID 144567397
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
4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide
CID 123890810
4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide
CID 118544883
3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118544866
5-[4-(tert-butylsulfamoyl)-3-(difluoromethoxy)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118188720
5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 123974818
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-oxazole-2-carboxamide
CID 72551200
4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide
CID 118544825
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118186030
5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide
CID 161368432
1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide
CID 144567411

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide?
The IUPAC name of 1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide (CID 118544782) is 1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide is Cc1c(C(=O)NC2CCOCC2)cn(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C(C)(C)C)c2)c1CC1CCCCC1.
What is the InChIKey of 1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide?
The InChIKey is KRVPOTBOLGMQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O4S/c1-22-26(30(36)33-24-15-17-39-18-16-24)21-35(28(22)19-23-11-9-8-10-12-23)25-13-14-29(27(20-25)31(2,3)4)40(37,38)34-32(5,6)7/h13-14,20-21,23-24,34H,8-12,15-19H2,1-7H3,(H,33,36).
What are the key properties of 1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide?
1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide has a molecular weight of 571.83 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 118544782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).