1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide

C22H36ClN5O5S — CID 11432340

IUPAC1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide
SMILESCN(C)CCCN(CCCN(C)C)C(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H36ClN5O5S/c1-24(2)11-6-13-26(14-7-12-25(3)4)22(29)18-8-5-15-27(17-18)34(32,33)19-9-10-20(23)21(16-19)28(30)31/h9-10,16,18H,5-8,11-15,17H2,1-4H3
InChIKeyXNYAQJCPBSNWAT-UHFFFAOYSA-N
MW518.08 g/mol
LogP2.38
Rot. Bonds12

About 1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide

1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide (PubChem CID 11432340) has the molecular formula C22H36ClN5O5S and a molecular weight of 518.08 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide
PubChem CID11432340
Molecular FormulaC22H36ClN5O5S
Molecular Weight518.08 g/mol
Exact Mass517.21
IUPAC Name1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide
SMILESCN(C)CCCN(CCCN(C)C)C(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H36ClN5O5S/c1-24(2)11-6-13-26(14-7-12-25(3)4)22(29)18-8-5-15-27(17-18)34(32,33)19-9-10-20(23)21(16-19)28(30)31/h9-10,16,18H,5-8,11-15,17H2,1-4H3
InChIKeyXNYAQJCPBSNWAT-UHFFFAOYSA-N
XLogP2.38
TPSA107.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.08
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-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

1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 3846784
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114678258
N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 45217946
[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061632
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 9442223
1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976043
(3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156240
N,N-diethyl-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 23992171
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 41168645

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide (CID 11432340) is 1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide is CN(C)CCCN(CCCN(C)C)C(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide?
The InChIKey is XNYAQJCPBSNWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN5O5S/c1-24(2)11-6-13-26(14-7-12-25(3)4)22(29)18-8-5-15-27(17-18)34(32,33)19-9-10-20(23)21(16-19)28(30)31/h9-10,16,18H,5-8,11-15,17H2,1-4H3.
What are the key properties of 1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide?
1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide has a molecular weight of 518.08 g/mol, XLogP of 2.38, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 11432340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).