1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide

C22H27N3O5S — CID 42907739

IUPAC1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCC(C)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O5S/c1-16-8-9-20(25(27)28)14-21(16)31(29,30)24-12-10-19(11-13-24)22(26)23-15-17(2)18-6-4-3-5-7-18/h3-9,14,17,19H,10-13,15H2,1-2H3,(H,23,26)
InChIKeyQUAAFZFTSWAVIE-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.22
Rot. Bonds7

About 1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide

1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide (PubChem CID 42907739) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide
PubChem CID42907739
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCC(C)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O5S/c1-16-8-9-20(25(27)28)14-21(16)31(29,30)24-12-10-19(11-13-24)22(26)23-15-17(2)18-6-4-3-5-7-18/h3-9,14,17,19H,10-13,15H2,1-2H3,(H,23,26)
InChIKeyQUAAFZFTSWAVIE-UHFFFAOYSA-N
XLogP3.22
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.22
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

1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
[1-(benzylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 42898633
N-[(2S)-1-aminopropan-2-yl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 120507992
N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 32645637
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 55577483
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 43009358
N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 55388933
N'-(2-hydroxybenzoyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbohydrazide
CID 27693390
N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 46591081
N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 33304873
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 40819633

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide (CID 42907739) is 1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCC(C)c2ccccc2)CC1.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide?
The InChIKey is QUAAFZFTSWAVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-16-8-9-20(25(27)28)14-21(16)31(29,30)24-12-10-19(11-13-24)22(26)23-15-17(2)18-6-4-3-5-7-18/h3-9,14,17,19H,10-13,15H2,1-2H3,(H,23,26).
What are the key properties of 1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide?
1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 42907739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).