2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide

C22H25N5O8S3 — CID 54439873

IUPAC2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(Nc2ccc(N)c(S(=O)(=O)NS(=O)(=O)c3ccc(C)cc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N5O8S3/c1-3-12-24-36(30,31)18-9-11-20(21(14-18)27(28)29)25-16-6-10-19(23)22(13-16)38(34,35)26-37(32,33)17-7-4-15(2)5-8-17/h4-11,13-14,24-26H,3,12,23H2,1-2H3
InChIKeyWNISNTJFVIETNC-UHFFFAOYSA-N
MW583.67 g/mol
LogP2.58
Rot. Bonds11

About 2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide

2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide (PubChem CID 54439873) has the molecular formula C22H25N5O8S3 and a molecular weight of 583.67 g/mol. Its IUPAC name is 2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide
PubChem CID54439873
Molecular FormulaC22H25N5O8S3
Molecular Weight583.67 g/mol
Exact Mass583.09
IUPAC Name2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(Nc2ccc(N)c(S(=O)(=O)NS(=O)(=O)c3ccc(C)cc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N5O8S3/c1-3-12-24-36(30,31)18-9-11-20(21(14-18)27(28)29)25-16-6-10-19(23)22(13-16)38(34,35)26-37(32,33)17-7-4-15(2)5-8-17/h4-11,13-14,24-26H,3,12,23H2,1-2H3
InChIKeyWNISNTJFVIETNC-UHFFFAOYSA-N
XLogP2.58
TPSA207.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide
CID 54239183
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
2-[[4-(3,5-dimethylanilino)-3-nitrophenyl]sulfonylamino]ethyl-dimethylazanium
CID 9282303
N-butyl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142157
N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide
CID 62148284
5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
CID 4290014
N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide
CID 9187436
N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide
CID 9250673
2-nitro-N-[4-(propylsulfamoyl)phenyl]benzenesulfonamide
CID 17319807
2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid
CID 88722805
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide?
The IUPAC name of 2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide (CID 54439873) is 2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide.
What is the SMILES notation for 2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide?
The canonical SMILES for 2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide is CCCNS(=O)(=O)c1ccc(Nc2ccc(N)c(S(=O)(=O)NS(=O)(=O)c3ccc(C)cc3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide?
The InChIKey is WNISNTJFVIETNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O8S3/c1-3-12-24-36(30,31)18-9-11-20(21(14-18)27(28)29)25-16-6-10-19(23)22(13-16)38(34,35)26-37(32,33)17-7-4-15(2)5-8-17/h4-11,13-14,24-26H,3,12,23H2,1-2H3.
What are the key properties of 2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide?
2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide has a molecular weight of 583.67 g/mol, XLogP of 2.58, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide is sourced from PubChem (CID 54439873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).