1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide

C19H21N3O7S2 — CID 16935188

IUPAC1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H21N3O7S2/c1-30(26,27)17-5-7-18(8-6-17)31(28,29)21-11-9-14(10-12-21)19(23)20-15-3-2-4-16(13-15)22(24)25/h2-8,13-14H,9-12H2,1H3,(H,20,23)
InChIKeyOWDCFKQHLHFUPH-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.04
Rot. Bonds6

About 1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide

1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide (PubChem CID 16935188) has the molecular formula C19H21N3O7S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
PubChem CID16935188
Molecular FormulaC19H21N3O7S2
Molecular Weight467.53 g/mol
Exact Mass467.08
IUPAC Name1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H21N3O7S2/c1-30(26,27)17-5-7-18(8-6-17)31(28,29)21-11-9-14(10-12-21)19(23)20-15-3-2-4-16(13-15)22(24)25/h2-8,13-14H,9-12H2,1H3,(H,20,23)
InChIKeyOWDCFKQHLHFUPH-UHFFFAOYSA-N
XLogP2.04
TPSA143.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(3-nitrophenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 39887346
methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 39753193
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 2206544
N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 9410934
1-(4-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperidine-4-carboxamide
CID 1078408
N-(4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935217
N-(3-acetylphenyl)-1-(4-bromophenyl)sulfonylpiperidine-4-carboxamide
CID 1327585
1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 16935132
1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 16924892
N-(3-ethylphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26795902
1-(benzenesulfonyl)-N-[3-(2-methylpropanoylamino)phenyl]piperidine-4-carboxamide
CID 39131296

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide (CID 16935188) is 1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is OWDCFKQHLHFUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S2/c1-30(26,27)17-5-7-18(8-6-17)31(28,29)21-11-9-14(10-12-21)19(23)20-15-3-2-4-16(13-15)22(24)25/h2-8,13-14H,9-12H2,1H3,(H,20,23).
What are the key properties of 1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide?
1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 16935188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).