3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide

C21H21N3O6S2 — CID 22202762

IUPAC3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(C)c1
InChIInChI=1S/C21H21N3O6S2/c1-14-11-15(2)21(16(3)12-14)23-31(27,28)19-9-7-17(8-10-19)22-32(29,30)20-6-4-5-18(13-20)24(25)26/h4-13,22-23H,1-3H3
InChIKeyFXPNLTMYRSQTNI-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.12
Rot. Bonds7

About 3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide

3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide (PubChem CID 22202762) has the molecular formula C21H21N3O6S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
PubChem CID22202762
Molecular FormulaC21H21N3O6S2
Molecular Weight475.55 g/mol
Exact Mass475.09
IUPAC Name3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(C)c1
InChIInChI=1S/C21H21N3O6S2/c1-14-11-15(2)21(16(3)12-14)23-31(27,28)19-9-7-17(8-10-19)22-32(29,30)20-6-4-5-18(13-20)24(25)26/h4-13,22-23H,1-3H3
InChIKeyFXPNLTMYRSQTNI-UHFFFAOYSA-N
XLogP4.12
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.12
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

N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397
N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
CID 2906277
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
N-(2,4-dimethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26538703
4-[(4-chlorophenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 3637891
N-(2,3-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 22773660
[4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate
CID 2888384
N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide
CID 110756916

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide (CID 22202762) is 3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide is Cc1cc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(C)c1.
What is the InChIKey of 3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
The InChIKey is FXPNLTMYRSQTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S2/c1-14-11-15(2)21(16(3)12-14)23-31(27,28)19-9-7-17(8-10-19)22-32(29,30)20-6-4-5-18(13-20)24(25)26/h4-13,22-23H,1-3H3.
What are the key properties of 3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide has a molecular weight of 475.55 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22202762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).