N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide

C31H33N5O4S — CID 163243759

IUPACN-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)(=O)c2cccc(C(=O)N[C@H]3CCCN(Cc4ccccc4)C3)c2)n1
InChIInChI=1S/C31H33N5O4S/c1-21-9-6-10-22(2)29(21)27-18-28(37)34-31(33-27)35-41(39,40)26-15-7-13-24(17-26)30(38)32-25-14-8-16-36(20-25)19-23-11-4-3-5-12-23/h3-7,9-13,15,17-18,25H,8,14,16,19-20H2,1-2H3,(H,32,38)(H2,33,34,35,37)/t25-/m0/s1
InChIKeyQZHJVHHQYVFOAC-VWLOTQADSA-N
MW571.70 g/mol
LogP4.25
Rot. Bonds8

About N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide

N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide (PubChem CID 163243759) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide
PubChem CID163243759
Molecular FormulaC31H33N5O4S
Molecular Weight571.70 g/mol
Exact Mass571.23
IUPAC NameN-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)(=O)c2cccc(C(=O)N[C@H]3CCCN(Cc4ccccc4)C3)c2)n1
InChIInChI=1S/C31H33N5O4S/c1-21-9-6-10-22(2)29(21)27-18-28(37)34-31(33-27)35-41(39,40)26-15-7-13-24(17-26)30(38)32-25-14-8-16-36(20-25)19-23-11-4-3-5-12-23/h3-7,9-13,15,17-18,25H,8,14,16,19-20H2,1-2H3,(H,32,38)(H2,33,34,35,37)/t25-/m0/s1
InChIKeyQZHJVHHQYVFOAC-VWLOTQADSA-N
XLogP4.25
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(7R)-4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfonamide;molecular hydrogen
CID 163246473
3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 170412146
3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfonamide
CID 163246310
N-methyl-3-[[4-(2-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide
CID 170411201
3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide
CID 170418644
N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 170667492
N-(1-benzylpiperidin-3-yl)-2-methylbenzamide
CID 42958722
N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-(4-spiro[3.4]octan-2-yl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 170667381
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[(3R)-1-benzylpyrrolidin-3-yl]benzamide
CID 41202634
3-amino-N-(1-benzylpiperidin-3-yl)-5-fluoro-4-methylbenzamide
CID 113239291
N-(1-benzylpiperidin-3-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 55655524
N-(1-benzylpiperidin-3-yl)-4-(trifluoromethylsulfonyl)benzamide
CID 55653777

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide?
The IUPAC name of N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide (CID 163243759) is N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide.
What is the SMILES notation for N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide?
The canonical SMILES for N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide is Cc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)(=O)c2cccc(C(=O)N[C@H]3CCCN(Cc4ccccc4)C3)c2)n1.
What is the InChIKey of N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide?
The InChIKey is QZHJVHHQYVFOAC-VWLOTQADSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-21-9-6-10-22(2)29(21)27-18-28(37)34-31(33-27)35-41(39,40)26-15-7-13-24(17-26)30(38)32-25-14-8-16-36(20-25)19-23-11-4-3-5-12-23/h3-7,9-13,15,17-18,25H,8,14,16,19-20H2,1-2H3,(H,32,38)(H2,33,34,35,37)/t25-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide?
N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide has a molecular weight of 571.70 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide is sourced from PubChem (CID 163243759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).