4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide

C14H19NO6S — CID 10914467

IUPAC4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H19NO6S/c1-8-2-4-10(5-3-8)22(20,21)15-11-6-9(7-16)12(17)14(19)13(11)18/h2-6,11-19H,7H2,1H3/t11-,12+,13-,14-/m0/s1
InChIKeyRTEUQVDWMVPSON-CRWXNKLISA-N
MW329.37 g/mol
LogP-1.34
Rot. Bonds4

About 4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide

4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide (PubChem CID 10914467) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide
PubChem CID10914467
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H19NO6S/c1-8-2-4-10(5-3-8)22(20,21)15-11-6-9(7-16)12(17)14(19)13(11)18/h2-6,11-19H,7H2,1H3/t11-,12+,13-,14-/m0/s1
InChIKeyRTEUQVDWMVPSON-CRWXNKLISA-N
XLogP-1.34
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide 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 4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide (CID 10914467) is 4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide?
The InChIKey is RTEUQVDWMVPSON-CRWXNKLISA-N. The full InChI is InChI=1S/C14H19NO6S/c1-8-2-4-10(5-3-8)22(20,21)15-11-6-9(7-16)12(17)14(19)13(11)18/h2-6,11-19H,7H2,1H3/t11-,12+,13-,14-/m0/s1.
What are the key properties of 4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide?
4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide has a molecular weight of 329.37 g/mol, XLogP of -1.34, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]benzenesulfonamide is sourced from PubChem (CID 10914467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).