1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide

C22H27N3O5S — CID 55577483

IUPAC1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-15-4-7-18(8-5-15)17(3)23-22(26)19-10-12-24(13-11-19)31(29,30)21-14-20(25(27)28)9-6-16(21)2/h4-9,14,17,19H,10-13H2,1-3H3,(H,23,26)
InChIKeyMSHHQUFTACACTL-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.49
Rot. Bonds6

About 1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide

1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 55577483) 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-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
PubChem CID55577483
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-15-4-7-18(8-5-15)17(3)23-22(26)19-10-12-24(13-11-19)31(29,30)21-14-20(25(27)28)9-6-16(21)2/h4-9,14,17,19H,10-13H2,1-3H3,(H,23,26)
InChIKeyMSHHQUFTACACTL-UHFFFAOYSA-N
XLogP3.49
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.49
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-[(2S)-1-aminopropan-2-yl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 120507992
1-(2,5-dimethylphenyl)sulfonyl-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 133255016
1-(2,5-dimethylphenyl)sulfonyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 133255017
1-(2,5-dimethylphenyl)sulfonyl-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 100780467
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 98700907
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 42907739
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 46591081
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 95601230
N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 32645637

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide (CID 55577483) is 1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide is Cc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is MSHHQUFTACACTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-15-4-7-18(8-5-15)17(3)23-22(26)19-10-12-24(13-11-19)31(29,30)21-14-20(25(27)28)9-6-16(21)2/h4-9,14,17,19H,10-13H2,1-3H3,(H,23,26).
What are the key properties of 1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 3.49, 6 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-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 55577483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).