(1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide

C18H22ClN7O4S — CID 155408190

IUPAC(1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOCCn1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2nccc(Cl)n2)nnc1-c1ccccn1
InChIInChI=1S/C18H22ClN7O4S/c1-12(15(30-3)16-21-9-7-14(19)22-16)31(27,28)25-18-24-23-17(26(18)10-11-29-2)13-6-4-5-8-20-13/h4-9,12,15H,10-11H2,1-3H3,(H,24,25)/t12-,15-/m0/s1
InChIKeyPSMUJMKSMNDFJN-WFASDCNBSA-N
MW467.94 g/mol
LogP1.95
Rot. Bonds10

About (1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide

(1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 155408190) has the molecular formula C18H22ClN7O4S and a molecular weight of 467.94 g/mol. Its IUPAC name is (1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID155408190
Molecular FormulaC18H22ClN7O4S
Molecular Weight467.94 g/mol
Exact Mass467.11
IUPAC Name(1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOCCn1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2nccc(Cl)n2)nnc1-c1ccccn1
InChIInChI=1S/C18H22ClN7O4S/c1-12(15(30-3)16-21-9-7-14(19)22-16)31(27,28)25-18-24-23-17(26(18)10-11-29-2)13-6-4-5-8-20-13/h4-9,12,15H,10-11H2,1-3H3,(H,24,25)/t12-,15-/m0/s1
InChIKeyPSMUJMKSMNDFJN-WFASDCNBSA-N
XLogP1.95
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134522604
N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-amine
CID 155418250
1-(5-chloropyrimidin-2-yl)-N-[4-[2-(difluoromethoxy)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134522845
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134523409
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532330
1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523465
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134523113
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134522793
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523283
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134522788
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523018
1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S,6S)-6-methyloxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134522628

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 155408190) is (1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide is COCCn1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2nccc(Cl)n2)nnc1-c1ccccn1.
What is the InChIKey of (1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The InChIKey is PSMUJMKSMNDFJN-WFASDCNBSA-N. The full InChI is InChI=1S/C18H22ClN7O4S/c1-12(15(30-3)16-21-9-7-14(19)22-16)31(27,28)25-18-24-23-17(26(18)10-11-29-2)13-6-4-5-8-20-13/h4-9,12,15H,10-11H2,1-3H3,(H,24,25)/t12-,15-/m0/s1.
What are the key properties of (1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
(1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 467.94 g/mol, XLogP of 1.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(4-chloropyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 155408190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).