N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide

C25H29N7O5S — CID 140771267

IUPACN-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2cnc(C)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C25H29N7O5S/c1-15-10-18(13-26-11-15)24-29-30-25(32(24)22-20(35-4)8-7-9-21(22)36-5)31-38(33,34)17(3)23(37-6)19-14-27-16(2)12-28-19/h7-14,17,23H,1-6H3,(H,30,31)
InChIKeyKPCFGMNTLOQJKE-UHFFFAOYSA-N
MW539.62 g/mol
LogP3.27
Rot. Bonds10

About N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (PubChem CID 140771267) has the molecular formula C25H29N7O5S and a molecular weight of 539.62 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
PubChem CID140771267
Molecular FormulaC25H29N7O5S
Molecular Weight539.62 g/mol
Exact Mass539.20
IUPAC NameN-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2cnc(C)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C25H29N7O5S/c1-15-10-18(13-26-11-15)24-29-30-25(32(24)22-20(35-4)8-7-9-21(22)36-5)31-38(33,34)17(3)23(37-6)19-14-27-16(2)12-28-19/h7-14,17,23H,1-6H3,(H,30,31)
InChIKeyKPCFGMNTLOQJKE-UHFFFAOYSA-N
XLogP3.27
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide with MolForge

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Related Compounds

(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 140771447
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 140771240
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122701175
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 122701701
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702386
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 134542747
2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrazine
CID 158499110
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122701949
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 138719382
(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701400
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(2-hydroxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122701315
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(4-methylpyrazol-1-yl)butane-2-sulfonamide
CID 122701364

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (CID 140771267) is N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2cnc(C)cn2)nnc1-c1cncc(C)c1.
What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
The InChIKey is KPCFGMNTLOQJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5S/c1-15-10-18(13-26-11-15)24-29-30-25(32(24)22-20(35-4)8-7-9-21(22)36-5)31-38(33,34)17(3)23(37-6)19-14-27-16(2)12-28-19/h7-14,17,23H,1-6H3,(H,30,31).
What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide has a molecular weight of 539.62 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 140771267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).