1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide

C21H24ClN3O5S — CID 4316624

IUPAC1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
SMILESCc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c(C)c1
InChIInChI=1S/C21H24ClN3O5S/c1-13-10-14(2)20(15(3)11-13)23-21(26)16-6-8-24(9-7-16)31(29,30)19-12-17(25(27)28)4-5-18(19)22/h4-5,10-12,16H,6-9H2,1-3H3,(H,23,26)
InChIKeyXMFUCVFOWCNRGB-UHFFFAOYSA-N
MW465.96 g/mol
LogP4.21
Rot. Bonds5

About 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide

1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide (PubChem CID 4316624) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
PubChem CID4316624
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
SMILESCc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c(C)c1
InChIInChI=1S/C21H24ClN3O5S/c1-13-10-14(2)20(15(3)11-13)23-21(26)16-6-8-24(9-7-16)31(29,30)19-12-17(25(27)28)4-5-18(19)22/h4-5,10-12,16H,6-9H2,1-3H3,(H,23,26)
InChIKeyXMFUCVFOWCNRGB-UHFFFAOYSA-N
XLogP4.21
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 54.21
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-chloro-5-nitrophenyl)sulfonyl-N-cyclopentylpiperidine-4-carboxamide
CID 4798614
1-(2-chloro-5-nitrophenyl)sulfonyl-N-naphthalen-2-ylpiperidine-4-carboxamide
CID 3311653
1-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 1077687
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 26085814
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031991
N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 3523433
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952
1-(3,4-dimethylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 8759981
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 3882451
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide (CID 4316624) is 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide is Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c(C)c1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide?
The InChIKey is XMFUCVFOWCNRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-13-10-14(2)20(15(3)11-13)23-21(26)16-6-8-24(9-7-16)31(29,30)19-12-17(25(27)28)4-5-18(19)22/h4-5,10-12,16H,6-9H2,1-3H3,(H,23,26).
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide?
1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide has a molecular weight of 465.96 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 4316624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).