4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

C23H22ClN3O7S — CID 3370322

IUPAC4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)cc1OC
InChIInChI=1S/C23H22ClN3O7S/c1-33-20-10-3-15(13-21(20)34-2)11-12-25-23(28)16-4-6-17(7-5-16)26-35(31,32)22-14-18(27(29)30)8-9-19(22)24/h3-10,13-14,26H,11-12H2,1-2H3,(H,25,28)
InChIKeyARYSVZVGLHVHRO-UHFFFAOYSA-N
MW519.96 g/mol
LogP4.04
Rot. Bonds10

About 4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (PubChem CID 3370322) has the molecular formula C23H22ClN3O7S and a molecular weight of 519.96 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
PubChem CID3370322
Molecular FormulaC23H22ClN3O7S
Molecular Weight519.96 g/mol
Exact Mass519.09
IUPAC Name4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)cc1OC
InChIInChI=1S/C23H22ClN3O7S/c1-33-20-10-3-15(13-21(20)34-2)11-12-25-23(28)16-4-6-17(7-5-16)26-35(31,32)22-14-18(27(29)30)8-9-19(22)24/h3-10,13-14,26H,11-12H2,1-2H3,(H,25,28)
InChIKeyARYSVZVGLHVHRO-UHFFFAOYSA-N
XLogP4.04
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.96
LogP ≤ 54.04
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide
CID 3595994
4-[(2,5-dichlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 55349910
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-(phenylsulfamoyl)benzamide
CID 2232975
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 1424128
2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
CID 48586122
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2961539
N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18268802
2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide
CID 2844050
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-4-nitrobenzamide
CID 9468439
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 92671439

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (CID 3370322) is 4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)cc1OC.
What is the InChIKey of 4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The InChIKey is ARYSVZVGLHVHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O7S/c1-33-20-10-3-15(13-21(20)34-2)11-12-25-23(28)16-4-6-17(7-5-16)26-35(31,32)22-14-18(27(29)30)8-9-19(22)24/h3-10,13-14,26H,11-12H2,1-2H3,(H,25,28).
What are the key properties of 4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 519.96 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 3370322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).