4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide

C20H18N4O8S2 — CID 100971716

IUPAC4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O8S2/c1-13-7-9-19(17(11-13)23(25)26)33(29,30)21-15-5-3-4-6-16(15)22-34(31,32)20-10-8-14(2)12-18(20)24(27)28/h3-12,21-22H,1-2H3
InChIKeyXWBORVKJGDFABD-UHFFFAOYSA-N
MW506.52 g/mol
LogP3.72
Rot. Bonds8

About 4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide

4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide (PubChem CID 100971716) has the molecular formula C20H18N4O8S2 and a molecular weight of 506.52 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide
PubChem CID100971716
Molecular FormulaC20H18N4O8S2
Molecular Weight506.52 g/mol
Exact Mass506.06
IUPAC Name4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O8S2/c1-13-7-9-19(17(11-13)23(25)26)33(29,30)21-15-5-3-4-6-16(15)22-34(31,32)20-10-8-14(2)12-18(20)24(27)28/h3-12,21-22H,1-2H3
InChIKeyXWBORVKJGDFABD-UHFFFAOYSA-N
XLogP3.72
TPSA178.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
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

N-[2-(methanesulfonamido)phenyl]-2-nitrobenzenesulfonamide
CID 39837774
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide
CID 90841659
N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide
CID 84591511
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-(2-bromophenyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 26951674
4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 39992748
4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide
CID 18148049
N-(3-amino-2-methylphenyl)-2-nitrobenzenesulfonamide
CID 43605074
methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate
CID 35509256
2-chloro-N-[2-(methanesulfonamido)phenyl]-4-methylbenzenesulfonamide
CID 39837795

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide (CID 100971716) is 4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide?
The InChIKey is XWBORVKJGDFABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O8S2/c1-13-7-9-19(17(11-13)23(25)26)33(29,30)21-15-5-3-4-6-16(15)22-34(31,32)20-10-8-14(2)12-18(20)24(27)28/h3-12,21-22H,1-2H3.
What are the key properties of 4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide?
4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide has a molecular weight of 506.52 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 100971716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).