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

C22H25N7O5S2 — CID 134541044

IUPAC(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@H](O)c2ncc(C)cn2)nnc1-c1nc(C)cs1
InChIInChI=1S/C22H25N7O5S2/c1-12-9-23-19(24-10-12)18(30)14(3)36(31,32)28-22-27-26-20(21-25-13(2)11-35-21)29(22)17-15(33-4)7-6-8-16(17)34-5/h6-11,14,18,30H,1-5H3,(H,27,28)/t14-,18+/m1/s1
InChIKeyOOQSJCZONMEKLB-KDOFPFPSSA-N
MW531.62 g/mol
LogP2.68
Rot. Bonds9

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

(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134541044) has the molecular formula C22H25N7O5S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID134541044
Molecular FormulaC22H25N7O5S2
Molecular Weight531.62 g/mol
Exact Mass531.14
IUPAC Name(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@H](O)c2ncc(C)cn2)nnc1-c1nc(C)cs1
InChIInChI=1S/C22H25N7O5S2/c1-12-9-23-19(24-10-12)18(30)14(3)36(31,32)28-22-27-26-20(21-25-13(2)11-35-21)29(22)17-15(33-4)7-6-8-16(17)34-5/h6-11,14,18,30H,1-5H3,(H,27,28)/t14-,18+/m1/s1
InChIKeyOOQSJCZONMEKLB-KDOFPFPSSA-N
XLogP2.68
TPSA154.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134541044) is (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@H](O)c2ncc(C)cn2)nnc1-c1nc(C)cs1.
What is the InChIKey of (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is OOQSJCZONMEKLB-KDOFPFPSSA-N. The full InChI is InChI=1S/C22H25N7O5S2/c1-12-9-23-19(24-10-12)18(30)14(3)36(31,32)28-22-27-26-20(21-25-13(2)11-35-21)29(22)17-15(33-4)7-6-8-16(17)34-5/h6-11,14,18,30H,1-5H3,(H,27,28)/t14-,18+/m1/s1.
What are the key properties of (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 531.62 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134541044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).