[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate

C13H18N2O7S — CID 145288547

IUPAC[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
SMILESC[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2N)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18N2O7S/c1-7-11(16)12(17)10(22-7)6-21-23(19,20)15-13(18)8-4-2-3-5-9(8)14/h2-5,7,10-12,16-17H,6,14H2,1H3,(H,15,18)/t7-,10+,11-,12+/m0/s1
InChIKeyROVRDDPYKUZBPF-FPQWWODTSA-N
MW346.36 g/mol
LogP-1.23
Rot. Bonds5

About [(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate

[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate (PubChem CID 145288547) has the molecular formula C13H18N2O7S and a molecular weight of 346.36 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
PubChem CID145288547
Molecular FormulaC13H18N2O7S
Molecular Weight346.36 g/mol
Exact Mass346.08
IUPAC Name[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
SMILESC[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2N)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18N2O7S/c1-7-11(16)12(17)10(22-7)6-21-23(19,20)15-13(18)8-4-2-3-5-9(8)14/h2-5,7,10-12,16-17H,6,14H2,1H3,(H,15,18)/t7-,10+,11-,12+/m0/s1
InChIKeyROVRDDPYKUZBPF-FPQWWODTSA-N
XLogP-1.23
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate 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 [(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?
The IUPAC name of [(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate (CID 145288547) is [(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?
The canonical SMILES for [(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate is C[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2N)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?
The InChIKey is ROVRDDPYKUZBPF-FPQWWODTSA-N. The full InChI is InChI=1S/C13H18N2O7S/c1-7-11(16)12(17)10(22-7)6-21-23(19,20)15-13(18)8-4-2-3-5-9(8)14/h2-5,7,10-12,16-17H,6,14H2,1H3,(H,15,18)/t7-,10+,11-,12+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?
[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate has a molecular weight of 346.36 g/mol, XLogP of -1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate is sourced from PubChem (CID 145288547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).