N-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide

C13H22N2O3S — CID 125436079

IUPACN-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@H](C)NCc1cccc(CO)c1
InChIInChI=1S/C13H22N2O3S/c1-3-19(17,18)15-8-11(2)14-9-12-5-4-6-13(7-12)10-16/h4-7,11,14-16H,3,8-10H2,1-2H3/t11-/m0/s1
InChIKeyVZMJJOFCDGQVLQ-NSHDSACASA-N
MW286.40 g/mol
LogP0.60
Rot. Bonds8

About N-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide

N-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide (PubChem CID 125436079) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide
PubChem CID125436079
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@H](C)NCc1cccc(CO)c1
InChIInChI=1S/C13H22N2O3S/c1-3-19(17,18)15-8-11(2)14-9-12-5-4-6-13(7-12)10-16/h4-7,11,14-16H,3,8-10H2,1-2H3/t11-/m0/s1
InChIKeyVZMJJOFCDGQVLQ-NSHDSACASA-N
XLogP0.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide 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-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide?
The IUPAC name of N-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide (CID 125436079) is N-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide.
What is the SMILES notation for N-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide?
The canonical SMILES for N-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide is CCS(=O)(=O)NC[C@H](C)NCc1cccc(CO)c1.
What is the InChIKey of N-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide?
The InChIKey is VZMJJOFCDGQVLQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-19(17,18)15-8-11(2)14-9-12-5-4-6-13(7-12)10-16/h4-7,11,14-16H,3,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide?
N-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]ethanesulfonamide is sourced from PubChem (CID 125436079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).