(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

C18H22ClN7O3S — CID 134523113

IUPAC(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
SMILESCCCn1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1ccncc1
InChIInChI=1S/C18H22ClN7O3S/c1-4-9-26-17(13-5-7-20-8-6-13)23-24-18(26)25-30(27,28)12(2)15(29-3)16-21-10-14(19)11-22-16/h5-8,10-12,15H,4,9H2,1-3H3,(H,24,25)/t12-,15-/m0/s1
InChIKeyGBKRPOFMPGGMAK-WFASDCNBSA-N
MW451.94 g/mol
LogP2.71
Rot. Bonds9

About (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

(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 (PubChem CID 134523113) has the molecular formula C18H22ClN7O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134523113
Molecular FormulaC18H22ClN7O3S
Molecular Weight451.94 g/mol
Exact Mass451.12
IUPAC Name(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
SMILESCCCn1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1ccncc1
InChIInChI=1S/C18H22ClN7O3S/c1-4-9-26-17(13-5-7-20-8-6-13)23-24-18(26)25-30(27,28)12(2)15(29-3)16-21-10-14(19)11-22-16/h5-8,10-12,15H,4,9H2,1-3H3,(H,24,25)/t12-,15-/m0/s1
InChIKeyGBKRPOFMPGGMAK-WFASDCNBSA-N
XLogP2.71
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(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)-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-(5-chloropyrimidin-2-yl)-1-methoxy-N-(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134522604
(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
1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134522991
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
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)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 175562479
(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
(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
N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 153436306
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCn1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1ccncc1.
What is the InChIKey of (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?
The InChIKey is GBKRPOFMPGGMAK-WFASDCNBSA-N. The full InChI is InChI=1S/C18H22ClN7O3S/c1-4-9-26-17(13-5-7-20-8-6-13)23-24-18(26)25-30(27,28)12(2)15(29-3)16-21-10-14(19)11-22-16/h5-8,10-12,15H,4,9H2,1-3H3,(H,24,25)/t12-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 451.94 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134523113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).