5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide

C20H23NO6S2 — CID 155522021

IUPAC5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide
SMILESCc1ccccc1C#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)s1
InChIInChI=1S/C20H23NO6S2/c1-12-5-3-4-6-14(12)7-8-15-9-10-17(28-15)29(25,26)21-11-16-19(23)20(24)18(22)13(2)27-16/h3-6,9-10,13,16,18-24H,11H2,1-2H3/t13-,16+,18+,19+,20+/m0/s1
InChIKeySMERLNWZQNOFHL-XXLQSDOLSA-N
MW437.54 g/mol
LogP0.60
Rot. Bonds4

About 5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide

5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide (PubChem CID 155522021) has the molecular formula C20H23NO6S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide
PubChem CID155522021
Molecular FormulaC20H23NO6S2
Molecular Weight437.54 g/mol
Exact Mass437.10
IUPAC Name5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide
SMILESCc1ccccc1C#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)s1
InChIInChI=1S/C20H23NO6S2/c1-12-5-3-4-6-14(12)7-8-15-9-10-17(28-15)29(25,26)21-11-16-19(23)20(24)18(22)13(2)27-16/h3-6,9-10,13,16,18-24H,11H2,1-2H3/t13-,16+,18+,19+,20+/m0/s1
InChIKeySMERLNWZQNOFHL-XXLQSDOLSA-N
XLogP0.60
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide (CID 155522021) is 5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide is Cc1ccccc1C#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)s1.
What is the InChIKey of 5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is SMERLNWZQNOFHL-XXLQSDOLSA-N. The full InChI is InChI=1S/C20H23NO6S2/c1-12-5-3-4-6-14(12)7-8-15-9-10-17(28-15)29(25,26)21-11-16-19(23)20(24)18(22)13(2)27-16/h3-6,9-10,13,16,18-24H,11H2,1-2H3/t13-,16+,18+,19+,20+/m0/s1.
What are the key properties of 5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide?
5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 437.54 g/mol, XLogP of 0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 155522021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).