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

C22H27N5O6S — CID 122701785

IUPAC(1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@@H](O)C3CC3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C22H27N5O6S/c1-13(20(28)14-11-12-14)34(29,30)26-22-25-24-21(15-7-5-10-18(23-15)33-4)27(22)19-16(31-2)8-6-9-17(19)32-3/h5-10,13-14,20,28H,11-12H2,1-4H3,(H,25,26)/t13-,20-/m1/s1
InChIKeyUWIFQPDBXLWIEE-ZUOKHONESA-N
MW489.55 g/mol
LogP2.26
Rot. Bonds10

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

(1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide (PubChem CID 122701785) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is (1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
PubChem CID122701785
Molecular FormulaC22H27N5O6S
Molecular Weight489.55 g/mol
Exact Mass489.17
IUPAC Name(1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@@H](O)C3CC3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C22H27N5O6S/c1-13(20(28)14-11-12-14)34(29,30)26-22-25-24-21(15-7-5-10-18(23-15)33-4)27(22)19-16(31-2)8-6-9-17(19)32-3/h5-10,13-14,20,28H,11-12H2,1-4H3,(H,25,26)/t13-,20-/m1/s1
InChIKeyUWIFQPDBXLWIEE-ZUOKHONESA-N
XLogP2.26
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)propane-2-sulfonamide
CID 122702205
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-pyrrolidin-1-ylpropane-2-sulfonamide
CID 175055376
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide;(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide
CID 146401633
(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylpentane-2-sulfonamide;molecular hydrogen
CID 145191613
N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(3-methoxy-5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 122702666
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 122701381
(1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
CID 122701179
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 122702013
(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
CID 122701465
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702480
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 122702552
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 122702460

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide?
The IUPAC name of (1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide (CID 122701785) is (1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide.
What is the SMILES notation for (1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide?
The canonical SMILES for (1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@@H](O)C3CC3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide?
The InChIKey is UWIFQPDBXLWIEE-ZUOKHONESA-N. The full InChI is InChI=1S/C22H27N5O6S/c1-13(20(28)14-11-12-14)34(29,30)26-22-25-24-21(15-7-5-10-18(23-15)33-4)27(22)19-16(31-2)8-6-9-17(19)32-3/h5-10,13-14,20,28H,11-12H2,1-4H3,(H,25,26)/t13-,20-/m1/s1.
What are the key properties of (1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide?
(1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide has a molecular weight of 489.55 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide is sourced from PubChem (CID 122701785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).