2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide

C27H23ClN4O7S2 — CID 43882163

IUPAC2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H23ClN4O7S2/c1-19-23(28)10-7-11-24(19)30-40(36,37)21-16-14-20(15-17-21)29-27(33)18-31(25-12-5-6-13-26(25)32(34)35)41(38,39)22-8-3-2-4-9-22/h2-17,30H,18H2,1H3,(H,29,33)
InChIKeyQGCGTXWBRXMPLU-UHFFFAOYSA-N
MW615.09 g/mol
LogP5.19
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide

2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 43882163) has the molecular formula C27H23ClN4O7S2 and a molecular weight of 615.09 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
PubChem CID43882163
Molecular FormulaC27H23ClN4O7S2
Molecular Weight615.09 g/mol
Exact Mass614.07
IUPAC Name2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H23ClN4O7S2/c1-19-23(28)10-7-11-24(19)30-40(36,37)21-16-14-20(15-17-21)29-27(33)18-31(25-12-5-6-13-26(25)32(34)35)41(38,39)22-8-3-2-4-9-22/h2-17,30H,18H2,1H3,(H,29,33)
InChIKeyQGCGTXWBRXMPLU-UHFFFAOYSA-N
XLogP5.19
TPSA155.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.09
LogP ≤ 55.19
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

2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880869
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43880254
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880667
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]acetamide
CID 43882330
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43882335
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 3297636
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 43882420
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 126413055
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-(3-chloro-2-methylphenyl)acetamide
CID 2279103
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880562
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-(4-butylphenyl)acetamide
CID 21372897
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 43907663

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide (CID 43882163) is 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide is Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is QGCGTXWBRXMPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O7S2/c1-19-23(28)10-7-11-24(19)30-40(36,37)21-16-14-20(15-17-21)29-27(33)18-31(25-12-5-6-13-26(25)32(34)35)41(38,39)22-8-3-2-4-9-22/h2-17,30H,18H2,1H3,(H,29,33).
What are the key properties of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide?
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 615.09 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 43882163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).