4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide

C29H40N4O4S — CID 118544883

IUPAC4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide
SMILESCn1c(C(=O)NC2CCOCC2)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C#N)c2)c1CC1CCCCC1
InChIInChI=1S/C29H40N4O4S/c1-29(2,3)32-38(35,36)27-11-10-21(17-22(27)19-30)24-18-26(28(34)31-23-12-14-37-15-13-23)33(4)25(24)16-20-8-6-5-7-9-20/h10-11,17-18,20,23,32H,5-9,12-16H2,1-4H3,(H,31,34)
InChIKeyUOYGGHRBWLPPDK-UHFFFAOYSA-N
MW540.73 g/mol
LogP4.67
Rot. Bonds7

About 4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide

4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide (PubChem CID 118544883) has the molecular formula C29H40N4O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is 4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide
PubChem CID118544883
Molecular FormulaC29H40N4O4S
Molecular Weight540.73 g/mol
Exact Mass540.28
IUPAC Name4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide
SMILESCn1c(C(=O)NC2CCOCC2)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C#N)c2)c1CC1CCCCC1
InChIInChI=1S/C29H40N4O4S/c1-29(2,3)32-38(35,36)27-11-10-21(17-22(27)19-30)24-18-26(28(34)31-23-12-14-37-15-13-23)33(4)25(24)16-20-8-6-5-7-9-20/h10-11,17-18,20,23,32H,5-9,12-16H2,1-4H3,(H,31,34)
InChIKeyUOYGGHRBWLPPDK-UHFFFAOYSA-N
XLogP4.67
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide
CID 118544825
1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide
CID 118544782
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-oxazole-2-carboxamide
CID 72551200
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-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118186030
4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide
CID 144567384
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)-2,3-dichlorophenyl]-4-(cyclobutylmethyl)-N-cyclohexyl-1,3-thiazole-2-carboxamide
CID 118185806
1,3-dimethyl-N-(oxan-4-yl)-2,6-dioxopyrimidine-4-carboxamide
CID 72933861
5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide
CID 161368432
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-cyclohexyl-4-(cyclohexylmethyl)-1,3-oxazole-2-carboxamide
CID 118186079

Frequently Asked Questions

What is the IUPAC name of 4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide?
The IUPAC name of 4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide (CID 118544883) is 4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide is Cn1c(C(=O)NC2CCOCC2)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C#N)c2)c1CC1CCCCC1.
What is the InChIKey of 4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide?
The InChIKey is UOYGGHRBWLPPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4S/c1-29(2,3)32-38(35,36)27-11-10-21(17-22(27)19-30)24-18-26(28(34)31-23-12-14-37-15-13-23)33(4)25(24)16-20-8-6-5-7-9-20/h10-11,17-18,20,23,32H,5-9,12-16H2,1-4H3,(H,31,34).
What are the key properties of 4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide?
4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide has a molecular weight of 540.73 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 118544883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).