N-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide

C19H17N3O6S2 — CID 25374489

IUPACN-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1
InChIInChI=1S/C19H17N3O6S2/c1-29(25,26)18-9-5-6-10-19(18)30(27,28)21-17-13-15(22(23)24)11-12-16(17)20-14-7-3-2-4-8-14/h2-13,20-21H,1H3
InChIKeyGZGBFNQQIDGKIQ-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.54
Rot. Bonds7

About N-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide

N-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide (PubChem CID 25374489) has the molecular formula C19H17N3O6S2 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide
PubChem CID25374489
Molecular FormulaC19H17N3O6S2
Molecular Weight447.49 g/mol
Exact Mass447.06
IUPAC NameN-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1
InChIInChI=1S/C19H17N3O6S2/c1-29(25,26)18-9-5-6-10-19(18)30(27,28)21-17-13-15(22(23)24)11-12-16(17)20-14-7-3-2-4-8-14/h2-13,20-21H,1H3
InChIKeyGZGBFNQQIDGKIQ-UHFFFAOYSA-N
XLogP3.54
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.54
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

1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea
CID 158579862
4-nitro-N-phenyl-2-propylaniline
CID 20559831
2-fluoro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 60640802
5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline
CID 173210014
2-amino-N-(2-fluoro-4-nitrophenyl)benzenesulfonamide
CID 62153847
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
2-[(2-fluorophenyl)sulfonylamino]-5-nitrobenzoic acid
CID 16773625
5-nitro-N-phenyl-2-propylbenzenesulfonamide
CID 71431777
2-(2-anilino-5-nitroanilino)-N-(2,6-diethylphenyl)acetamide
CID 9106654
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871

Frequently Asked Questions

What is the IUPAC name of N-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide (CID 25374489) is N-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1.
What is the InChIKey of N-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide?
The InChIKey is GZGBFNQQIDGKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S2/c1-29(25,26)18-9-5-6-10-19(18)30(27,28)21-17-13-15(22(23)24)11-12-16(17)20-14-7-3-2-4-8-14/h2-13,20-21H,1H3.
What are the key properties of N-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide?
N-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide has a molecular weight of 447.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilino-5-nitrophenyl)-2-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 25374489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).