(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide

C26H29N7O6S — CID 122701349

IUPAC(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H]3CCCO[C@@H]3c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C26H29N7O6S/c1-16-14-27-24(28-15-16)23-20(11-7-13-39-23)40(34,35)32-26-31-30-25(17-8-5-12-21(29-17)38-4)33(26)22-18(36-2)9-6-10-19(22)37-3/h5-6,8-10,12,14-15,20,23H,7,11,13H2,1-4H3,(H,31,32)/t20-,23+/m1/s1
InChIKeyYKEHXGBOWXBGAS-OFNKIYASSA-N
MW567.63 g/mol
LogP3.12
Rot. Bonds9

About (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide

(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide (PubChem CID 122701349) has the molecular formula C26H29N7O6S and a molecular weight of 567.63 g/mol. Its IUPAC name is (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide.

Molecular Properties

Compound Name(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide
PubChem CID122701349
Molecular FormulaC26H29N7O6S
Molecular Weight567.63 g/mol
Exact Mass567.19
IUPAC Name(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H]3CCCO[C@@H]3c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C26H29N7O6S/c1-16-14-27-24(28-15-16)23-20(11-7-13-39-23)40(34,35)32-26-31-30-25(17-8-5-12-21(29-17)38-4)33(26)22-18(36-2)9-6-10-19(22)37-3/h5-6,8-10,12,14-15,20,23H,7,11,13H2,1-4H3,(H,31,32)/t20-,23+/m1/s1
InChIKeyYKEHXGBOWXBGAS-OFNKIYASSA-N
XLogP3.12
TPSA152.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.63
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide?
The IUPAC name of (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide (CID 122701349) is (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide.
What is the SMILES notation for (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide?
The canonical SMILES for (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H]3CCCO[C@@H]3c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide?
The InChIKey is YKEHXGBOWXBGAS-OFNKIYASSA-N. The full InChI is InChI=1S/C26H29N7O6S/c1-16-14-27-24(28-15-16)23-20(11-7-13-39-23)40(34,35)32-26-31-30-25(17-8-5-12-21(29-17)38-4)33(26)22-18(36-2)9-6-10-19(22)37-3/h5-6,8-10,12,14-15,20,23H,7,11,13H2,1-4H3,(H,31,32)/t20-,23+/m1/s1.
What are the key properties of (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide?
(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide has a molecular weight of 567.63 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide is sourced from PubChem (CID 122701349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).