2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide

C17H23N5O8S3 — CID 54239183

IUPAC2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(Nc2ccc(S(=O)(=O)NS(C)(=O)=O)cc2[N+](=O)[O-])ccc1N
InChIInChI=1S/C17H23N5O8S3/c1-3-4-9-19-33(29,30)17-10-12(5-7-14(17)18)20-15-8-6-13(11-16(15)22(23)24)32(27,28)21-31(2,25)26/h5-8,10-11,19-21H,3-4,9,18H2,1-2H3
InChIKeyQOUBTTZYEIKTLO-UHFFFAOYSA-N
MW521.60 g/mol
LogP1.24
Rot. Bonds11

About 2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide

2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide (PubChem CID 54239183) has the molecular formula C17H23N5O8S3 and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide
PubChem CID54239183
Molecular FormulaC17H23N5O8S3
Molecular Weight521.60 g/mol
Exact Mass521.07
IUPAC Name2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(Nc2ccc(S(=O)(=O)NS(C)(=O)=O)cc2[N+](=O)[O-])ccc1N
InChIInChI=1S/C17H23N5O8S3/c1-3-4-9-19-33(29,30)17-10-12(5-7-14(17)18)20-15-8-6-13(11-16(15)22(23)24)32(27,28)21-31(2,25)26/h5-8,10-11,19-21H,3-4,9,18H2,1-2H3
InChIKeyQOUBTTZYEIKTLO-UHFFFAOYSA-N
XLogP1.24
TPSA207.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methylphenyl)sulfonyl-5-[2-nitro-4-(propylsulfamoyl)anilino]benzenesulfonamide
CID 54439873
N-butyl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142157
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide
CID 62162640
N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide
CID 62148528
N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
CID 62148698
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid
CID 88722805
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid
CID 23314267
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
2-amino-5-nitro-N-pentylpyridine-4-sulfonamide
CID 67636553

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide?
The IUPAC name of 2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide (CID 54239183) is 2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide.
What is the SMILES notation for 2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide?
The canonical SMILES for 2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide is CCCCNS(=O)(=O)c1cc(Nc2ccc(S(=O)(=O)NS(C)(=O)=O)cc2[N+](=O)[O-])ccc1N.
What is the InChIKey of 2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide?
The InChIKey is QOUBTTZYEIKTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O8S3/c1-3-4-9-19-33(29,30)17-10-12(5-7-14(17)18)20-15-8-6-13(11-16(15)22(23)24)32(27,28)21-31(2,25)26/h5-8,10-11,19-21H,3-4,9,18H2,1-2H3.
What are the key properties of 2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide?
2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide has a molecular weight of 521.60 g/mol, XLogP of 1.24, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butyl-5-[4-(methylsulfonylsulfamoyl)-2-nitroanilino]benzenesulfonamide is sourced from PubChem (CID 54239183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).