(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

C19H24ClN7O3S — CID 134522445

IUPAC(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
SMILESCOC[C@H](C)n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1cccnc1
InChIInChI=1S/C19H24ClN7O3S/c1-12(11-30-4)27-18(15-6-5-7-21-8-15)24-25-19(27)26-31(28,29)14(3)13(2)17-22-9-16(20)10-23-17/h5-10,12-14H,11H2,1-4H3,(H,25,26)/t12-,13-,14-/m0/s1
InChIKeyTUGAHYBJQYCCFF-IHRRRGAJSA-N
MW465.97 g/mol
LogP2.92
Rot. Bonds9

About (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

(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 (PubChem CID 134522445) has the molecular formula C19H24ClN7O3S and a molecular weight of 465.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134522445
Molecular FormulaC19H24ClN7O3S
Molecular Weight465.97 g/mol
Exact Mass465.13
IUPAC Name(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
SMILESCOC[C@H](C)n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1cccnc1
InChIInChI=1S/C19H24ClN7O3S/c1-12(11-30-4)27-18(15-6-5-7-21-8-15)24-25-19(27)26-31(28,29)14(3)13(2)17-22-9-16(20)10-23-17/h5-10,12-14H,11H2,1-4H3,(H,25,26)/t12-,13-,14-/m0/s1
InChIKeyTUGAHYBJQYCCFF-IHRRRGAJSA-N
XLogP2.92
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@H](C)n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1cccnc1.
What is the InChIKey of (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?
The InChIKey is TUGAHYBJQYCCFF-IHRRRGAJSA-N. The full InChI is InChI=1S/C19H24ClN7O3S/c1-12(11-30-4)27-18(15-6-5-7-21-8-15)24-25-19(27)26-31(28,29)14(3)13(2)17-22-9-16(20)10-23-17/h5-10,12-14H,11H2,1-4H3,(H,25,26)/t12-,13-,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.97 g/mol, XLogP of 2.92, 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-[(2S)-1-methoxypropan-2-yl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 134522445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).