(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

C25H28N6O4S — CID 134523092

IUPAC(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1ccccc1
InChIInChI=1S/C25H28N6O4S/c1-16-14-26-23(27-15-16)17(2)18(3)36(32,33)30-25-29-28-24(19-10-7-6-8-11-19)31(25)22-20(34-4)12-9-13-21(22)35-5/h6-15,17-18H,1-5H3,(H,29,30)/t17-,18-/m0/s1
InChIKeyQEIRXSSGLHAWAR-ROUUACIJSA-N
MW508.60 g/mol
LogP3.98
Rot. Bonds9

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

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 134523092) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
PubChem CID134523092
Molecular FormulaC25H28N6O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC Name(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1ccccc1
InChIInChI=1S/C25H28N6O4S/c1-16-14-26-23(27-15-16)17(2)18(3)36(32,33)30-25-29-28-24(19-10-7-6-8-11-19)31(25)22-20(34-4)12-9-13-21(22)35-5/h6-15,17-18H,1-5H3,(H,29,30)/t17-,18-/m0/s1
InChIKeyQEIRXSSGLHAWAR-ROUUACIJSA-N
XLogP3.98
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 134523092) is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1ccccc1.
What is the InChIKey of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is QEIRXSSGLHAWAR-ROUUACIJSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-16-14-26-23(27-15-16)17(2)18(3)36(32,33)30-25-29-28-24(19-10-7-6-8-11-19)31(25)22-20(34-4)12-9-13-21(22)35-5/h6-15,17-18H,1-5H3,(H,29,30)/t17-,18-/m0/s1.
What are the key properties of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 508.60 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 134523092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).