N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide

C31H30ClFN4O4S — CID 166345182

IUPACN-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C31H30ClFN4O4S/c1-35-17-5-8-28(35)30(38)34-25-15-18-36(19-16-25)31(39)23-9-14-27(32)29(20-23)42(40,41)37(21-22-6-3-2-4-7-22)26-12-10-24(33)11-13-26/h2-14,17,20,25H,15-16,18-19,21H2,1H3,(H,34,38)
InChIKeyCPHUXRNCXUFXGJ-UHFFFAOYSA-N
MW609.12 g/mol
LogP5.25
Rot. Bonds8

About N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide

N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 166345182) has the molecular formula C31H30ClFN4O4S and a molecular weight of 609.12 g/mol. Its IUPAC name is N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide
PubChem CID166345182
Molecular FormulaC31H30ClFN4O4S
Molecular Weight609.12 g/mol
Exact Mass608.17
IUPAC NameN-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C31H30ClFN4O4S/c1-35-17-5-8-28(35)30(38)34-25-15-18-36(19-16-25)31(39)23-9-14-27(32)29(20-23)42(40,41)37(21-22-6-3-2-4-7-22)26-12-10-24(33)11-13-26/h2-14,17,20,25H,15-16,18-19,21H2,1H3,(H,34,38)
InChIKeyCPHUXRNCXUFXGJ-UHFFFAOYSA-N
XLogP5.25
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.12
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chloro-N,N-dimethylbenzamide
CID 43002771
N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 166348006
3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chloro-N-(1-methoxypropan-2-yl)benzamide
CID 42988884
3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chloro-N-(pyridin-2-ylmethyl)benzamide
CID 2119625
N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 166347970
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 108549642
3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide
CID 166345714
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551233
2,5-dichloro-N-[1-(4-fluorobenzoyl)piperidin-4-yl]benzamide
CID 108554571
N-[(3R)-1-[4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]piperidin-3-yl]propanamide
CID 52909917
5-(4-benzylpiperidine-1-carbonyl)-2-chloro-N-methylbenzenesulfonamide
CID 9414275
4-fluoro-N-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]benzamide
CID 32507574

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide (CID 166345182) is N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)NC1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccc(F)cc3)c2)CC1.
What is the InChIKey of N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is CPHUXRNCXUFXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O4S/c1-35-17-5-8-28(35)30(38)34-25-15-18-36(19-16-25)31(39)23-9-14-27(32)29(20-23)42(40,41)37(21-22-6-3-2-4-7-22)26-12-10-24(33)11-13-26/h2-14,17,20,25H,15-16,18-19,21H2,1H3,(H,34,38).
What are the key properties of N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide?
N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 609.12 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 166345182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).