2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide

C21H38N2O2S — CID 144577375

IUPAC2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide
SMILESCCCCC(CC)CN(C(CC)CCCC)S(=O)(=O)c1ccccc1N
InChIInChI=1S/C21H38N2O2S/c1-5-9-13-18(7-3)17-23(19(8-4)14-10-6-2)26(24,25)21-16-12-11-15-20(21)22/h11-12,15-16,18-19H,5-10,13-14,17,22H2,1-4H3
InChIKeyAOZUHBDUCXJTMJ-UHFFFAOYSA-N
MW382.61 g/mol
LogP5.44
Rot. Bonds13

About 2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide

2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide (PubChem CID 144577375) has the molecular formula C21H38N2O2S and a molecular weight of 382.61 g/mol. Its IUPAC name is 2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide
PubChem CID144577375
Molecular FormulaC21H38N2O2S
Molecular Weight382.61 g/mol
Exact Mass382.27
IUPAC Name2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide
SMILESCCCCC(CC)CN(C(CC)CCCC)S(=O)(=O)c1ccccc1N
InChIInChI=1S/C21H38N2O2S/c1-5-9-13-18(7-3)17-23(19(8-4)14-10-6-2)26(24,25)21-16-12-11-15-20(21)22/h11-12,15-16,18-19H,5-10,13-14,17,22H2,1-4H3
InChIKeyAOZUHBDUCXJTMJ-UHFFFAOYSA-N
XLogP5.44
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.61
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide 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

2-amino-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79484270
2-amino-N,N-dipropylbenzenesulfonamide
CID 16783844
3-(2-ethylhexylsulfonyl)-2-methylaniline
CID 81191238
3-amino-2-methyl-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79490206
2-amino-N-butan-2-yl-N-methylbenzenesulfonamide
CID 43272487
3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine
CID 174302535
2-ethyl-N-(2-ethylhexyl)-N-heptan-3-ylhexan-1-amine
CID 170537476
2-amino-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 60980494
3-amino-2-methyl-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 61112417
2-amino-N,N-bis(2-ethylhexyl)benzenesulfonamide;N,N-bis(2-ethylhexyl)-2-[(2-hydroxy-6-oxo-4-phenyl-1H-pyridin-3-yl)diazenyl]benzenesulfonamide;6-hydroxy-4-phenyl-1H-pyridin-2-one
CID 158531164
2-dodecylsulfonylaniline
CID 19779074
2-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79380463

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide?
The IUPAC name of 2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide (CID 144577375) is 2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide is CCCCC(CC)CN(C(CC)CCCC)S(=O)(=O)c1ccccc1N.
What is the InChIKey of 2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide?
The InChIKey is AOZUHBDUCXJTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2S/c1-5-9-13-18(7-3)17-23(19(8-4)14-10-6-2)26(24,25)21-16-12-11-15-20(21)22/h11-12,15-16,18-19H,5-10,13-14,17,22H2,1-4H3.
What are the key properties of 2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide?
2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide has a molecular weight of 382.61 g/mol, XLogP of 5.44, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-ethylhexyl)-N-heptan-3-ylbenzenesulfonamide is sourced from PubChem (CID 144577375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).