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

C21H28N6O6S — CID 134524124

IUPAC(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
SMILESCOCc1nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(OC)cn2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C21H28N6O6S/c1-13(15-10-23-19(33-6)11-22-15)14(2)34(28,29)26-21-25-24-18(12-30-3)27(21)20-16(31-4)8-7-9-17(20)32-5/h7-11,13-14H,12H2,1-6H3,(H,25,26)/t13-,14-/m0/s1
InChIKeyUFVBJCAVNCZSDS-KBPBESRZSA-N
MW492.56 g/mol
LogP2.16
Rot. Bonds11

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

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide (PubChem CID 134524124) has the molecular formula C21H28N6O6S and a molecular weight of 492.56 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-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-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
PubChem CID134524124
Molecular FormulaC21H28N6O6S
Molecular Weight492.56 g/mol
Exact Mass492.18
IUPAC Name(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
SMILESCOCc1nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(OC)cn2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C21H28N6O6S/c1-13(15-10-23-19(33-6)11-22-15)14(2)34(28,29)26-21-25-24-18(12-30-3)27(21)20-16(31-4)8-7-9-17(20)32-5/h7-11,13-14H,12H2,1-6H3,(H,25,26)/t13-,14-/m0/s1
InChIKeyUFVBJCAVNCZSDS-KBPBESRZSA-N
XLogP2.16
TPSA139.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine
CID 158198515
(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
(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 134533681
N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 139508979
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
(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-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 140771221
(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
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134536641
(1R,2S)-N-[5-[[(2S)-butan-2-yl]oxymethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 134536831
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134536657
1-(5-chloropyrimidin-2-yl)-N-[5-(cyclopropyloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139507840

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-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-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide (CID 134524124) is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide is COCc1nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(OC)cn2)n1-c1c(OC)cccc1OC.
What is the InChIKey of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The InChIKey is UFVBJCAVNCZSDS-KBPBESRZSA-N. The full InChI is InChI=1S/C21H28N6O6S/c1-13(15-10-23-19(33-6)11-22-15)14(2)34(28,29)26-21-25-24-18(12-30-3)27(21)20-16(31-4)8-7-9-17(20)32-5/h7-11,13-14H,12H2,1-6H3,(H,25,26)/t13-,14-/m0/s1.
What are the key properties of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide has a molecular weight of 492.56 g/mol, XLogP of 2.16, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 134524124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).