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

C23H28N8O5S — CID 134541276

IUPAC(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
SMILESCOc1cnc([C@H](C)[C@@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)cn1
InChIInChI=1S/C23H28N8O5S/c1-14(17-12-25-20(36-6)13-24-17)15(2)37(32,33)29-23-27-26-22(16-10-11-30(3)28-16)31(23)21-18(34-4)8-7-9-19(21)35-5/h7-15H,1-6H3,(H,27,29)/t14-,15-/m1/s1
InChIKeyTVTWPVRAOQUDIZ-HUUCEWRRSA-N
MW528.60 g/mol
LogP2.42
Rot. Bonds10

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

(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide (PubChem CID 134541276) has the molecular formula C23H28N8O5S and a molecular weight of 528.60 g/mol. Its IUPAC name is (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
PubChem CID134541276
Molecular FormulaC23H28N8O5S
Molecular Weight528.60 g/mol
Exact Mass528.19
IUPAC Name(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
SMILESCOc1cnc([C@H](C)[C@@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)cn1
InChIInChI=1S/C23H28N8O5S/c1-14(17-12-25-20(36-6)13-24-17)15(2)37(32,33)29-23-27-26-22(16-10-11-30(3)28-16)31(23)21-18(34-4)8-7-9-19(21)35-5/h7-15H,1-6H3,(H,27,29)/t14-,15-/m1/s1
InChIKeyTVTWPVRAOQUDIZ-HUUCEWRRSA-N
XLogP2.42
TPSA148.17 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide (CID 134541276) is (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide is COc1cnc([C@H](C)[C@@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)cn1.
What is the InChIKey of (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The InChIKey is TVTWPVRAOQUDIZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H28N8O5S/c1-14(17-12-25-20(36-6)13-24-17)15(2)37(32,33)29-23-27-26-22(16-10-11-30(3)28-16)31(23)21-18(34-4)8-7-9-19(21)35-5/h7-15H,1-6H3,(H,27,29)/t14-,15-/m1/s1.
What are the key properties of (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide has a molecular weight of 528.60 g/mol, XLogP of 2.42, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 134541276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).