(1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C27H33N7O7S — CID 122702289

IUPAC(1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@@H](OC[C@@H](O)CO)c2ncc(C)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C27H33N7O7S/c1-16-9-19(13-28-10-16)26-31-32-27(34(26)23-21(39-4)7-6-8-22(23)40-5)33-42(37,38)18(3)24(41-15-20(36)14-35)25-29-11-17(2)12-30-25/h6-13,18,20,24,35-36H,14-15H2,1-5H3,(H,32,33)/t18-,20+,24-/m1/s1
InChIKeyRXMTXXWBOVMJEG-LJFZDNNRSA-N
MW599.67 g/mol
LogP1.99
Rot. Bonds13

About (1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

(1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 122702289) has the molecular formula C27H33N7O7S and a molecular weight of 599.67 g/mol. Its IUPAC name is (1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID122702289
Molecular FormulaC27H33N7O7S
Molecular Weight599.67 g/mol
Exact Mass599.22
IUPAC Name(1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@@H](OC[C@@H](O)CO)c2ncc(C)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C27H33N7O7S/c1-16-9-19(13-28-10-16)26-31-32-27(34(26)23-21(39-4)7-6-8-22(23)40-5)33-42(37,38)18(3)24(41-15-20(36)14-35)25-29-11-17(2)12-30-25/h6-13,18,20,24,35-36H,14-15H2,1-5H3,(H,32,33)/t18-,20+,24-/m1/s1
InChIKeyRXMTXXWBOVMJEG-LJFZDNNRSA-N
XLogP1.99
TPSA183.70 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

(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
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
(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
(1R,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134543533
(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
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 122701936
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
(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
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 126560522
(1R,2S)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122702609
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 122702289) is (1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@@H](OC[C@@H](O)CO)c2ncc(C)cn2)nnc1-c1cncc(C)c1.
What is the InChIKey of (1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is RXMTXXWBOVMJEG-LJFZDNNRSA-N. The full InChI is InChI=1S/C27H33N7O7S/c1-16-9-19(13-28-10-16)26-31-32-27(34(26)23-21(39-4)7-6-8-22(23)40-5)33-42(37,38)18(3)24(41-15-20(36)14-35)25-29-11-17(2)12-30-25/h6-13,18,20,24,35-36H,14-15H2,1-5H3,(H,32,33)/t18-,20+,24-/m1/s1.
What are the key properties of (1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 599.67 g/mol, XLogP of 1.99, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122702289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).