5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide

C24H25ClN4O6S — CID 4852496

IUPAC5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
SMILESCCN(CC)c1ccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1OC
InChIInChI=1S/C24H25ClN4O6S/c1-4-28(5-2)21-13-11-17(26-24(30)18-14-16(25)10-12-20(18)29(31)32)15-23(21)36(33,34)27-19-8-6-7-9-22(19)35-3/h6-15,27H,4-5H2,1-3H3,(H,26,30)
InChIKeyVREPGOOIRQRSBJ-UHFFFAOYSA-N
MW533.01 g/mol
LogP5.16
Rot. Bonds10

About 5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide

5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide (PubChem CID 4852496) has the molecular formula C24H25ClN4O6S and a molecular weight of 533.01 g/mol. Its IUPAC name is 5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
PubChem CID4852496
Molecular FormulaC24H25ClN4O6S
Molecular Weight533.01 g/mol
Exact Mass532.12
IUPAC Name5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
SMILESCCN(CC)c1ccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1OC
InChIInChI=1S/C24H25ClN4O6S/c1-4-28(5-2)21-13-11-17(26-24(30)18-14-16(25)10-12-20(18)29(31)32)15-23(21)36(33,34)27-19-8-6-7-9-22(19)35-3/h6-15,27H,4-5H2,1-3H3,(H,26,30)
InChIKeyVREPGOOIRQRSBJ-UHFFFAOYSA-N
XLogP5.16
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]thiophene-3-carboxamide
CID 30501163
5-chloro-N-(4-ethoxy-3-methoxyphenyl)-2-nitrobenzamide
CID 8530810
5-chloro-N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-methoxybenzamide
CID 26851730
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-2-nitrobenzamide
CID 4560302
2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide
CID 55974376
4-chloro-N-(2-methoxyphenyl)-2-nitrobenzamide
CID 789181
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 26056890
N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-iodobenzamide
CID 3326698
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-2,3-dimethylbenzamide
CID 3879769
5-chloro-N-(2-methylphenyl)-2-nitrobenzamide
CID 2599162
5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide
CID 68546575

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide (CID 4852496) is 5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide is CCN(CC)c1ccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1OC.
What is the InChIKey of 5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide?
The InChIKey is VREPGOOIRQRSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O6S/c1-4-28(5-2)21-13-11-17(26-24(30)18-14-16(25)10-12-20(18)29(31)32)15-23(21)36(33,34)27-19-8-6-7-9-22(19)35-3/h6-15,27H,4-5H2,1-3H3,(H,26,30).
What are the key properties of 5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide?
5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide has a molecular weight of 533.01 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 4852496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).