N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide

C19H14ClN5O7S — CID 3918311

IUPACN-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide
SMILESNS(=O)(=O)c1ccc(Nc2c(C(=O)Nc3ccc(Cl)cc3)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H14ClN5O7S/c20-11-1-3-13(4-2-11)23-19(26)16-9-14(24(27)28)10-17(25(29)30)18(16)22-12-5-7-15(8-6-12)33(21,31)32/h1-10,22H,(H,23,26)(H2,21,31,32)
InChIKeyRWUBWYRSXXAWKI-UHFFFAOYSA-N
MW491.87 g/mol
LogP3.80
Rot. Bonds7

About N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide

N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide (PubChem CID 3918311) has the molecular formula C19H14ClN5O7S and a molecular weight of 491.87 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide
PubChem CID3918311
Molecular FormulaC19H14ClN5O7S
Molecular Weight491.87 g/mol
Exact Mass491.03
IUPAC NameN-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide
SMILESNS(=O)(=O)c1ccc(Nc2c(C(=O)Nc3ccc(Cl)cc3)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H14ClN5O7S/c20-11-1-3-13(4-2-11)23-19(26)16-9-14(24(27)28)10-17(25(29)30)18(16)22-12-5-7-15(8-6-12)33(21,31)32/h1-10,22H,(H,23,26)(H2,21,31,32)
InChIKeyRWUBWYRSXXAWKI-UHFFFAOYSA-N
XLogP3.80
TPSA187.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.87
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid
CID 2834850
2-chloro-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 1350235
4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid
CID 3718967
2-amino-3-chloro-N-(4-chlorophenyl)-5-nitrobenzamide
CID 107199933
N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429
N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide
CID 4633767
2-acetamido-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 10022521
3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid
CID 107189886
4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide
CID 19174927
N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide
CID 2852992
4-nitro-N-(4-sulfamoylphenyl)-1H-pyrrole-2-carboxamide
CID 60674861
2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4626962

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide?
The IUPAC name of N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide (CID 3918311) is N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide.
What is the SMILES notation for N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide?
The canonical SMILES for N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide is NS(=O)(=O)c1ccc(Nc2c(C(=O)Nc3ccc(Cl)cc3)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide?
The InChIKey is RWUBWYRSXXAWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O7S/c20-11-1-3-13(4-2-11)23-19(26)16-9-14(24(27)28)10-17(25(29)30)18(16)22-12-5-7-15(8-6-12)33(21,31)32/h1-10,22H,(H,23,26)(H2,21,31,32).
What are the key properties of N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide?
N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide has a molecular weight of 491.87 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide is sourced from PubChem (CID 3918311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).