4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide

C12H19N3O5S — CID 61447205

IUPAC4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
SMILESCCCCN(CCO)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O5S/c1-2-3-6-14(7-8-16)21(19,20)10-4-5-11(13)12(9-10)15(17)18/h4-5,9,16H,2-3,6-8,13H2,1H3
InChIKeyZEWLDDWNVMEBTQ-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.96
Rot. Bonds8

About 4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide

4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide (PubChem CID 61447205) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
PubChem CID61447205
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
SMILESCCCCN(CCO)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O5S/c1-2-3-6-14(7-8-16)21(19,20)10-4-5-11(13)12(9-10)15(17)18/h4-5,9,16H,2-3,6-8,13H2,1H3
InChIKeyZEWLDDWNVMEBTQ-UHFFFAOYSA-N
XLogP0.96
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide
CID 82855298
3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111452
4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 79377211
4-butylsulfonyl-2-nitroaniline
CID 135078250
4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide
CID 43263670
6-amino-N-butyl-N-ethyl-5-nitropyridine-3-sulfonamide
CID 54414369
N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61448426
2-amino-N,N-bis(2-hydroxyethyl)-4-nitrobenzenesulfonamide
CID 62147107
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide
CID 115421907
2-amino-5-bromo-N-butyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111458
4-bromo-N-butyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 103833721

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide (CID 61447205) is 4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide is CCCCN(CCO)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
The InChIKey is ZEWLDDWNVMEBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-2-3-6-14(7-8-16)21(19,20)10-4-5-11(13)12(9-10)15(17)18/h4-5,9,16H,2-3,6-8,13H2,1H3.
What are the key properties of 4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 61447205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).