(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide

C21H23N5O6S2 — CID 139462972

IUPAC(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](O)c2cscn2)nnc1-c1ccc(C)o1
InChIInChI=1S/C21H23N5O6S2/c1-12-8-9-17(32-12)20-23-24-21(26(20)18-15(30-3)6-5-7-16(18)31-4)25-34(28,29)13(2)19(27)14-10-33-11-22-14/h5-11,13,19,27H,1-4H3,(H,24,25)/t13-,19+/m0/s1
InChIKeyJADLAVQIMVVVCN-ORAYPTAESA-N
MW505.58 g/mol
LogP3.17
Rot. Bonds9

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

(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide (PubChem CID 139462972) has the molecular formula C21H23N5O6S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide
PubChem CID139462972
Molecular FormulaC21H23N5O6S2
Molecular Weight505.58 g/mol
Exact Mass505.11
IUPAC Name(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](O)c2cscn2)nnc1-c1ccc(C)o1
InChIInChI=1S/C21H23N5O6S2/c1-12-8-9-17(32-12)20-23-24-21(26(20)18-15(30-3)6-5-7-16(18)31-4)25-34(28,29)13(2)19(27)14-10-33-11-22-14/h5-11,13,19,27H,1-4H3,(H,24,25)/t13-,19+/m0/s1
InChIKeyJADLAVQIMVVVCN-ORAYPTAESA-N
XLogP3.17
TPSA141.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide?
The IUPAC name of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide (CID 139462972) is (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide.
What is the SMILES notation for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide?
The canonical SMILES for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](O)c2cscn2)nnc1-c1ccc(C)o1.
What is the InChIKey of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide?
The InChIKey is JADLAVQIMVVVCN-ORAYPTAESA-N. The full InChI is InChI=1S/C21H23N5O6S2/c1-12-8-9-17(32-12)20-23-24-21(26(20)18-15(30-3)6-5-7-16(18)31-4)25-34(28,29)13(2)19(27)14-10-33-11-22-14/h5-11,13,19,27H,1-4H3,(H,24,25)/t13-,19+/m0/s1.
What are the key properties of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide?
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide has a molecular weight of 505.58 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide is sourced from PubChem (CID 139462972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).