N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide

C20H19N3O6S2 — CID 2711951

IUPACN-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(C)c1
InChIInChI=1S/C20H19N3O6S2/c1-14-3-12-20(15(2)13-14)22-31(28,29)18-8-4-16(5-9-18)21-30(26,27)19-10-6-17(7-11-19)23(24)25/h3-13,21-22H,1-2H3
InChIKeySDQIJTRARQQKMC-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.81
Rot. Bonds7

About N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide

N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide (PubChem CID 2711951) has the molecular formula C20H19N3O6S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
PubChem CID2711951
Molecular FormulaC20H19N3O6S2
Molecular Weight461.52 g/mol
Exact Mass461.07
IUPAC NameN-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(C)c1
InChIInChI=1S/C20H19N3O6S2/c1-14-3-12-20(15(2)13-14)22-31(28,29)18-8-4-16(5-9-18)21-30(26,27)19-10-6-17(7-11-19)23(24)25/h3-13,21-22H,1-2H3
InChIKeySDQIJTRARQQKMC-UHFFFAOYSA-N
XLogP3.81
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
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-[(4-bromophenyl)sulfonylamino]-N-(2,4-dimethylphenyl)benzenesulfonamide
CID 1312782
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
3,4-dimethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 22774279
4-ethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 2840601
N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
CID 169370127
N-(2,4-dimethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26538703
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 122297886
N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 24679825
N-(3-bromo-4-methylphenyl)-4-nitrobenzenesulfonamide;ethane
CID 156650694
3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202762
N-(2,4-dimethylphenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 28715386

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide (CID 2711951) is N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is SDQIJTRARQQKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S2/c1-14-3-12-20(15(2)13-14)22-31(28,29)18-8-4-16(5-9-18)21-30(26,27)19-10-6-17(7-11-19)23(24)25/h3-13,21-22H,1-2H3.
What are the key properties of N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 461.52 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 2711951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).