(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide

C19H23ClN6O3S — CID 134523409

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide
SMILESCCCn1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1ccccc1
InChIInChI=1S/C19H23ClN6O3S/c1-4-10-26-18(14-8-6-5-7-9-14)23-24-19(26)25-30(27,28)13(2)16(29-3)17-21-11-15(20)12-22-17/h5-9,11-13,16H,4,10H2,1-3H3,(H,24,25)/t13-,16-/m0/s1
InChIKeyGMLWRXXZRIXJLK-BBRMVZONSA-N
MW450.95 g/mol
LogP3.32
Rot. Bonds9

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide (PubChem CID 134523409) has the molecular formula C19H23ClN6O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide
PubChem CID134523409
Molecular FormulaC19H23ClN6O3S
Molecular Weight450.95 g/mol
Exact Mass450.12
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide
SMILESCCCn1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1ccccc1
InChIInChI=1S/C19H23ClN6O3S/c1-4-10-26-18(14-8-6-5-7-9-14)23-24-19(26)25-30(27,28)13(2)16(29-3)17-21-11-15(20)12-22-17/h5-9,11-13,16H,4,10H2,1-3H3,(H,24,25)/t13-,16-/m0/s1
InChIKeyGMLWRXXZRIXJLK-BBRMVZONSA-N
XLogP3.32
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134522850
(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
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-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen
CID 142353916
(1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522819
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide?
The IUPAC name of (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) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-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-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide is CCCn1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1ccccc1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide?
The InChIKey is GMLWRXXZRIXJLK-BBRMVZONSA-N. The full InChI is InChI=1S/C19H23ClN6O3S/c1-4-10-26-18(14-8-6-5-7-9-14)23-24-19(26)25-30(27,28)13(2)16(29-3)17-21-11-15(20)12-22-17/h5-9,11-13,16H,4,10H2,1-3H3,(H,24,25)/t13-,16-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide has a molecular weight of 450.95 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide is sourced from PubChem (CID 134523409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).