N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

C22H26ClN3O5S — CID 46591081

IUPACN-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCC(NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1)c1cccc(Cl)c1
InChIInChI=1S/C22H26ClN3O5S/c1-3-20(17-5-4-6-18(23)13-17)24-22(27)16-9-11-25(12-10-16)32(30,31)21-14-19(26(28)29)8-7-15(21)2/h4-8,13-14,16,20H,3,9-12H2,1-2H3,(H,24,27)
InChIKeyNIXSAJAGLYXQHM-UHFFFAOYSA-N
MW479.99 g/mol
LogP4.22
Rot. Bonds7

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

N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 46591081) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID46591081
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC NameN-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCC(NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1)c1cccc(Cl)c1
InChIInChI=1S/C22H26ClN3O5S/c1-3-20(17-5-4-6-18(23)13-17)24-22(27)16-9-11-25(12-10-16)32(30,31)21-14-19(26(28)29)8-7-15(21)2/h4-8,13-14,16,20H,3,9-12H2,1-2H3,(H,24,27)
InChIKeyNIXSAJAGLYXQHM-UHFFFAOYSA-N
XLogP4.22
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.22
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'}

Analyze N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-aminopropan-2-yl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 120507992
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 55577483
1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 42907739
N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 32645637
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
N-(3-ethylphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26795902
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 98700907
N-[1-(4-chlorophenyl)propyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24613397
2-(3-chlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868336
N'-(2-hydroxybenzoyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbohydrazide
CID 27693390

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 46591081) is N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is CCC(NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is NIXSAJAGLYXQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-3-20(17-5-4-6-18(23)13-17)24-22(27)16-9-11-25(12-10-16)32(30,31)21-14-19(26(28)29)8-7-15(21)2/h4-8,13-14,16,20H,3,9-12H2,1-2H3,(H,24,27).
What are the key properties of N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 479.99 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 46591081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).