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

C24H27N7O5S — CID 122702486

IUPAC(2S,3S)-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@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1
InChIInChI=1S/C24H27N7O5S/c1-15(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/h6-16H,1-5H3,(H,29,30)/t15-,16+/m1/s1
InChIKeyHIDMGKGPHGZDAV-CVEARBPZSA-N
MW525.59 g/mol
LogP3.08
Rot. Bonds10

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

(2S,3S)-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 122702486) has the molecular formula C24H27N7O5S and a molecular weight of 525.59 g/mol. Its IUPAC name is (2S,3S)-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,3S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
PubChem CID122702486
Molecular FormulaC24H27N7O5S
Molecular Weight525.59 g/mol
Exact Mass525.18
IUPAC Name(2S,3S)-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@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1
InChIInChI=1S/C24H27N7O5S/c1-15(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/h6-16H,1-5H3,(H,29,30)/t15-,16+/m1/s1
InChIKeyHIDMGKGPHGZDAV-CVEARBPZSA-N
XLogP3.08
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S,3S)-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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-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,3S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide (CID 122702486) is (2S,3S)-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,3S)-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,3S)-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@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1.
What is the InChIKey of (2S,3S)-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 HIDMGKGPHGZDAV-CVEARBPZSA-N. The full InChI is InChI=1S/C24H27N7O5S/c1-15(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/h6-16H,1-5H3,(H,29,30)/t15-,16+/m1/s1.
What are the key properties of (2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
(2S,3S)-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 525.59 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-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 122702486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).