4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

C22H21ClN4O5S — CID 27538218

IUPAC4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H21ClN4O5S/c23-19-4-2-1-3-17(19)14-26-20-10-7-16(13-21(20)27(29)30)22(28)25-12-11-15-5-8-18(9-6-15)33(24,31)32/h1-10,13,26H,11-12,14H2,(H,25,28)(H2,24,31,32)
InChIKeyQZLWDUAAKZQTOW-UHFFFAOYSA-N
MW488.95 g/mol
LogP3.48
Rot. Bonds9

About 4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (PubChem CID 27538218) has the molecular formula C22H21ClN4O5S and a molecular weight of 488.95 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
PubChem CID27538218
Molecular FormulaC22H21ClN4O5S
Molecular Weight488.95 g/mol
Exact Mass488.09
IUPAC Name4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H21ClN4O5S/c23-19-4-2-1-3-17(19)14-26-20-10-7-16(13-21(20)27(29)30)22(28)25-12-11-15-5-8-18(9-6-15)33(24,31)32/h1-10,13,26H,11-12,14H2,(H,25,28)(H2,24,31,32)
InChIKeyQZLWDUAAKZQTOW-UHFFFAOYSA-N
XLogP3.48
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2-chlorophenyl)methylamino]-3-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55369215
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
3-methyl-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 1346453
N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide
CID 4105630
4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214
2-[(2-chlorophenyl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 108997936
N'-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]pyridine-3-carbohydrazide
CID 35150034
4-[(2-chlorophenyl)methylamino]-N-(1-cyclopropylethyl)-3-nitrobenzamide
CID 55385214
4-[(2-chlorophenyl)methylamino]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 56577359
N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride
CID 119583080
4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 26881272
4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 23857410

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (CID 27538218) is 4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The InChIKey is QZLWDUAAKZQTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5S/c23-19-4-2-1-3-17(19)14-26-20-10-7-16(13-21(20)27(29)30)22(28)25-12-11-15-5-8-18(9-6-15)33(24,31)32/h1-10,13,26H,11-12,14H2,(H,25,28)(H2,24,31,32).
What are the key properties of 4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide has a molecular weight of 488.95 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is sourced from PubChem (CID 27538218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).