N-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide

C13H20N2O4S — CID 6602203

IUPACN-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
SMILESC[C@H](NC1CC1)[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C13H20N2O4S/c1-8(14-10-4-5-10)13(17)9-3-6-12(16)11(7-9)15-20(2,18)19/h3,6-8,10,13-17H,4-5H2,1-2H3/t8-,13-/m0/s1
InChIKeyROUVCCYIWRYFPD-SDBXPKJASA-N
MW300.38 g/mol
LogP0.94
Rot. Bonds6

About N-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide

N-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 6602203) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
PubChem CID6602203
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
SMILESC[C@H](NC1CC1)[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C13H20N2O4S/c1-8(14-10-4-5-10)13(17)9-3-6-12(16)11(7-9)15-20(2,18)19/h3,6-8,10,13-17H,4-5H2,1-2H3/t8-,13-/m0/s1
InChIKeyROUVCCYIWRYFPD-SDBXPKJASA-N
XLogP0.94
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide 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-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide (CID 6602203) is N-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide is C[C@H](NC1CC1)[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is ROUVCCYIWRYFPD-SDBXPKJASA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-8(14-10-4-5-10)13(17)9-3-6-12(16)11(7-9)15-20(2,18)19/h3,6-8,10,13-17H,4-5H2,1-2H3/t8-,13-/m0/s1.
What are the key properties of N-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
N-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 6602203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).