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

C24H28N8O5S — CID 134541746

IUPAC(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxypyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCOc1cncc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H28N8O5S/c1-14-10-26-22(27-11-14)15(2)16(3)38(33,34)31-24-30-29-23(17-12-25-13-20(28-17)37-6)32(24)21-18(35-4)8-7-9-19(21)36-5/h7-13,15-16H,1-6H3,(H,30,31)/t15-,16-/m0/s1
InChIKeyWRDROCFSRDTSAX-HOTGVXAUSA-N
MW540.61 g/mol
LogP2.78
Rot. Bonds10

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

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxypyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 134541746) has the molecular formula C24H28N8O5S and a molecular weight of 540.61 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxypyrazin-2-yl)-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-(6-methoxypyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
PubChem CID134541746
Molecular FormulaC24H28N8O5S
Molecular Weight540.61 g/mol
Exact Mass540.19
IUPAC Name(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxypyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCOc1cncc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H28N8O5S/c1-14-10-26-22(27-11-14)15(2)16(3)38(33,34)31-24-30-29-23(17-12-25-13-20(28-17)37-6)32(24)21-18(35-4)8-7-9-19(21)36-5/h7-13,15-16H,1-6H3,(H,30,31)/t15-,16-/m0/s1
InChIKeyWRDROCFSRDTSAX-HOTGVXAUSA-N
XLogP2.78
TPSA156.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxypyrazin-2-yl)-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-(6-methoxypyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 134541746) is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxypyrazin-2-yl)-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-(6-methoxypyrazin-2-yl)-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-(6-methoxypyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is COc1cncc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxypyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is WRDROCFSRDTSAX-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H28N8O5S/c1-14-10-26-22(27-11-14)15(2)16(3)38(33,34)31-24-30-29-23(17-12-25-13-20(28-17)37-6)32(24)21-18(35-4)8-7-9-19(21)36-5/h7-13,15-16H,1-6H3,(H,30,31)/t15-,16-/m0/s1.
What are the key properties of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxypyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxypyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 540.61 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxypyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 134541746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).