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

C48H54N14O10S2 — CID 122701866

IUPAC(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
SMILESCOc1cnc(C(C)C(C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1.COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1
InChIInChI=1S/2C24H27N7O5S/c2*1-15(18-13-27-21(36-5)14-26-18)16(2)37(32,33)30-24-29-28-23(17-8-7-11-25-12-17)31(24)22-19(34-3)9-6-10-20(22)35-4/h2*6-16H,1-5H3,(H,29,30)/t15-,16-;/m0./s1
InChIKeyHLAYPRMZSZDLTJ-MOGJOVFKSA-N
MW1051.18 g/mol
LogP6.16
Rot. Bonds20

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

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide (PubChem CID 122701866) has the molecular formula C48H54N14O10S2 and a molecular weight of 1051.18 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
PubChem CID122701866
Molecular FormulaC48H54N14O10S2
Molecular Weight1051.18 g/mol
Exact Mass1050.36
IUPAC Name(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
SMILESCOc1cnc(C(C)C(C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1.COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1
InChIInChI=1S/2C24H27N7O5S/c2*1-15(18-13-27-21(36-5)14-26-18)16(2)37(32,33)30-24-29-28-23(17-8-7-11-25-12-17)31(24)22-19(34-3)9-6-10-20(22)35-4/h2*6-16H,1-5H3,(H,29,30)/t15-,16-;/m0./s1
InChIKeyHLAYPRMZSZDLTJ-MOGJOVFKSA-N
XLogP6.16
TPSA286.48 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.18
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide with MolForge

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Related Compounds

N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide
CID 140771343
(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 122702610
N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 140771243
(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701337
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 134524124
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide
CID 126603125
N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide
CID 140771476
(1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 175562479
(1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
CID 122702146
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide
CID 126554331
(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide
CID 122701564
N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 134523095

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide (CID 122701866) is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide is COc1cnc(C(C)C(C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1.COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1.
What is the InChIKey of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The InChIKey is HLAYPRMZSZDLTJ-MOGJOVFKSA-N. The full InChI is InChI=1S/2C24H27N7O5S/c2*1-15(18-13-27-21(36-5)14-26-18)16(2)37(32,33)30-24-29-28-23(17-8-7-11-25-12-17)31(24)22-19(34-3)9-6-10-20(22)35-4/h2*6-16H,1-5H3,(H,29,30)/t15-,16-;/m0./s1.
What are the key properties of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide has a molecular weight of 1051.18 g/mol, XLogP of 6.16, 20 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 122701866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).