1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide

C19H21N3O5S — CID 8815408

IUPAC1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5S/c1-14-7-8-17(18(13-14)22(24)25)20-19(23)15-9-11-21(12-10-15)28(26,27)16-5-3-2-4-6-16/h2-8,13,15H,9-12H2,1H3,(H,20,23)
InChIKeyNYTZWMUBAZROMZ-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.94
Rot. Bonds5

About 1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide

1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 8815408) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide
PubChem CID8815408
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5S/c1-14-7-8-17(18(13-14)22(24)25)20-19(23)15-9-11-21(12-10-15)28(26,27)16-5-3-2-4-6-16/h2-8,13,15H,9-12H2,1H3,(H,20,23)
InChIKeyNYTZWMUBAZROMZ-UHFFFAOYSA-N
XLogP2.94
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-benzoyl-4-methylphenyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935172
N-(2-bromo-4-methylphenyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26774997
N-(4-anilinophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 46652612
N-cyclopropyl-1-[4-(methylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 9145817
1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-4-carboxamide
CID 4656098
1-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 1077687
N-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100648831
1-(4-methylphenyl)sulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 26905327
N-(2-ethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1077678
1-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 1326765
1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 24686797
N-(2-cyclopentylsulfanylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 32559118

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide (CID 8815408) is 1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is NYTZWMUBAZROMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-14-7-8-17(18(13-14)22(24)25)20-19(23)15-9-11-21(12-10-15)28(26,27)16-5-3-2-4-6-16/h2-8,13,15H,9-12H2,1H3,(H,20,23).
What are the key properties of 1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide?
1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 8815408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).