2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide

C26H29N5O5S — CID 110161710

IUPAC2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide
SMILESCCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H29N5O5S/c1-2-8-22-21(25(32)29-37(35,36)24-12-7-6-11-23(24)31(33)34)18-27-26(28-22)30-15-13-20(14-16-30)17-19-9-4-3-5-10-19/h3-7,9-12,18,20H,2,8,13-17H2,1H3,(H,29,32)
InChIKeyLUKFGDFTGOQXDV-UHFFFAOYSA-N
MW523.62 g/mol
LogP3.92
Rot. Bonds9

About 2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide

2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide (PubChem CID 110161710) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide
PubChem CID110161710
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide
SMILESCCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H29N5O5S/c1-2-8-22-21(25(32)29-37(35,36)24-12-7-6-11-23(24)31(33)34)18-27-26(28-22)30-15-13-20(14-16-30)17-19-9-4-3-5-10-19/h3-7,9-12,18,20H,2,8,13-17H2,1H3,(H,29,32)
InChIKeyLUKFGDFTGOQXDV-UHFFFAOYSA-N
XLogP3.92
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide
CID 110161707
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide
CID 110161712
4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide
CID 110161706
2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid
CID 175662057
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
4-benzyl-1-(2-nitrophenyl)piperidine
CID 7923050
2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108163
4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine
CID 22921895
2-(4-benzylpiperidin-1-yl)-N-cyclopentylpyrimidine-5-carboxamide
CID 109249597
1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone
CID 133342478
2-ethyl-N-(2-nitrophenyl)sulfonyl-4-(2-propoxyphenyl)benzamide
CID 175659166
2-[[4-(4-aminobutyl)-2-(4-benzylpiperidin-1-yl)pyrimidine-5-carbonyl]-(2-phenoxyethyl)amino]acetic acid
CID 155989137

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide (CID 110161710) is 2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide is CCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide?
The InChIKey is LUKFGDFTGOQXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-2-8-22-21(25(32)29-37(35,36)24-12-7-6-11-23(24)31(33)34)18-27-26(28-22)30-15-13-20(14-16-30)17-19-9-4-3-5-10-19/h3-7,9-12,18,20H,2,8,13-17H2,1H3,(H,29,32).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide?
2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide has a molecular weight of 523.62 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide is sourced from PubChem (CID 110161710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).