(3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide

C20H24N4O7S — CID 134543631

IUPAC(3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H]2COCC[C@H]2O)nnc1-c1ccc(C)o1
InChIInChI=1S/C20H24N4O7S/c1-12-7-8-16(31-12)19-21-22-20(23-32(26,27)17-11-30-10-9-13(17)25)24(19)18-14(28-2)5-4-6-15(18)29-3/h4-8,13,17,25H,9-11H2,1-3H3,(H,22,23)/t13-,17+/m1/s1
InChIKeyNBXUJHQONPRWOM-DYVFJYSZSA-N
MW464.50 g/mol
LogP1.74
Rot. Bonds7

About (3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide

(3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide (PubChem CID 134543631) has the molecular formula C20H24N4O7S and a molecular weight of 464.50 g/mol. Its IUPAC name is (3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide.

Molecular Properties

Compound Name(3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide
PubChem CID134543631
Molecular FormulaC20H24N4O7S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Name(3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H]2COCC[C@H]2O)nnc1-c1ccc(C)o1
InChIInChI=1S/C20H24N4O7S/c1-12-7-8-16(31-12)19-21-22-20(23-32(26,27)17-11-30-10-9-13(17)25)24(19)18-14(28-2)5-4-6-15(18)29-3/h4-8,13,17,25H,9-11H2,1-3H3,(H,22,23)/t13-,17+/m1/s1
InChIKeyNBXUJHQONPRWOM-DYVFJYSZSA-N
XLogP1.74
TPSA137.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide 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 (3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide?
The IUPAC name of (3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide (CID 134543631) is (3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide.
What is the SMILES notation for (3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide?
The canonical SMILES for (3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H]2COCC[C@H]2O)nnc1-c1ccc(C)o1.
What is the InChIKey of (3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide?
The InChIKey is NBXUJHQONPRWOM-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H24N4O7S/c1-12-7-8-16(31-12)19-21-22-20(23-32(26,27)17-11-30-10-9-13(17)25)24(19)18-14(28-2)5-4-6-15(18)29-3/h4-8,13,17,25H,9-11H2,1-3H3,(H,22,23)/t13-,17+/m1/s1.
What are the key properties of (3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide?
(3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide has a molecular weight of 464.50 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide is sourced from PubChem (CID 134543631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).