(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

C20H26ClN7O3S — CID 134523396

IUPAC(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCCC(OC)n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C20H26ClN7O3S/c1-6-17(31-5)28-19(15-7-12(2)8-22-9-15)25-26-20(28)27-32(29,30)14(4)13(3)18-23-10-16(21)11-24-18/h7-11,13-14,17H,6H2,1-5H3,(H,26,27)/t13-,14-,17?/m0/s1
InChIKeyPXLJVJLNIBFHNC-CBVZESEGSA-N
MW479.99 g/mol
LogP3.58
Rot. Bonds9

About (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 134523396) has the molecular formula C20H26ClN7O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
PubChem CID134523396
Molecular FormulaC20H26ClN7O3S
Molecular Weight479.99 g/mol
Exact Mass479.15
IUPAC Name(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCCC(OC)n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C20H26ClN7O3S/c1-6-17(31-5)28-19(15-7-12(2)8-22-9-15)25-26-20(28)27-32(29,30)14(4)13(3)18-23-10-16(21)11-24-18/h7-11,13-14,17H,6H2,1-5H3,(H,26,27)/t13-,14-,17?/m0/s1
InChIKeyPXLJVJLNIBFHNC-CBVZESEGSA-N
XLogP3.58
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134522737
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134541690
(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
1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 134523434
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134522445
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134535213
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523311
(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,3R)-N-[4-(2-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 122701889
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134523109
(1R,2S)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(1R)-1-(oxan-2-yl)propyl]-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522984
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134522850

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 134523396) is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is CCC(OC)n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1cncc(C)c1.
What is the InChIKey of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The InChIKey is PXLJVJLNIBFHNC-CBVZESEGSA-N. The full InChI is InChI=1S/C20H26ClN7O3S/c1-6-17(31-5)28-19(15-7-12(2)8-22-9-15)25-26-20(28)27-32(29,30)14(4)13(3)18-23-10-16(21)11-24-18/h7-11,13-14,17H,6H2,1-5H3,(H,26,27)/t13-,14-,17?/m0/s1.
What are the key properties of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 479.99 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 134523396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).