N-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide

C12H28N2O3S — CID 54971950

IUPACN-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCCCCN(CCO)S(=O)(=O)CCCNC(C)C
InChIInChI=1S/C12H28N2O3S/c1-4-5-8-14(9-10-15)18(16,17)11-6-7-13-12(2)3/h12-13,15H,4-11H2,1-3H3
InChIKeyGMTXMYOWIIMOCU-UHFFFAOYSA-N
MW280.43 g/mol
LogP0.80
Rot. Bonds11

About N-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide

N-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 54971950) has the molecular formula C12H28N2O3S and a molecular weight of 280.43 g/mol. Its IUPAC name is N-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID54971950
Molecular FormulaC12H28N2O3S
Molecular Weight280.43 g/mol
Exact Mass280.18
IUPAC NameN-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCCCCN(CCO)S(=O)(=O)CCCNC(C)C
InChIInChI=1S/C12H28N2O3S/c1-4-5-8-14(9-10-15)18(16,17)11-6-7-13-12(2)3/h12-13,15H,4-11H2,1-3H3
InChIKeyGMTXMYOWIIMOCU-UHFFFAOYSA-N
XLogP0.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide (CID 54971950) is N-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide is CCCCN(CCO)S(=O)(=O)CCCNC(C)C.
What is the InChIKey of N-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is GMTXMYOWIIMOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O3S/c1-4-5-8-14(9-10-15)18(16,17)11-6-7-13-12(2)3/h12-13,15H,4-11H2,1-3H3.
What are the key properties of N-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
N-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 280.43 g/mol, XLogP of 0.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 54971950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).