N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

C21H24FN3O5S — CID 33304873

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(CNC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)ccc1F
InChIInChI=1S/C21H24FN3O5S/c1-14-3-5-18(25(27)28)12-20(14)31(29,30)24-9-7-17(8-10-24)21(26)23-13-16-4-6-19(22)15(2)11-16/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,23,26)
InChIKeyLASVNEOFGMFQMN-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.07
Rot. Bonds6

About N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 33304873) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID33304873
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(CNC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)ccc1F
InChIInChI=1S/C21H24FN3O5S/c1-14-3-5-18(25(27)28)12-20(14)31(29,30)24-9-7-17(8-10-24)21(26)23-13-16-4-6-19(22)15(2)11-16/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,23,26)
InChIKeyLASVNEOFGMFQMN-UHFFFAOYSA-N
XLogP3.07
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.07
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-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 55669672
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide
CID 37312410
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 32645637
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-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 55388933
N-[(2S)-1-aminopropan-2-yl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 120507992
N-(3-ethylphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26795902
[1-(benzylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 42898633
N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 17469505

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 33304873) is N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is Cc1cc(CNC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is LASVNEOFGMFQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-14-3-5-18(25(27)28)12-20(14)31(29,30)24-9-7-17(8-10-24)21(26)23-13-16-4-6-19(22)15(2)11-16/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,23,26).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 33304873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).