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

C20H26ClN7O4S — CID 134523465

IUPAC1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2CC(C)C)n1
InChIInChI=1S/C20H26ClN7O4S/c1-12(2)11-28-19(15-7-6-8-16(24-15)31-4)25-26-20(28)27-33(29,30)13(3)17(32-5)18-22-9-14(21)10-23-18/h6-10,12-13,17H,11H2,1-5H3,(H,26,27)
InChIKeyAVJBROPMEBBTCZ-UHFFFAOYSA-N
MW495.99 g/mol
LogP2.97
Rot. Bonds10

About 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

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 (PubChem CID 134523465) has the molecular formula C20H26ClN7O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID134523465
Molecular FormulaC20H26ClN7O4S
Molecular Weight495.99 g/mol
Exact Mass495.15
IUPAC Name1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2CC(C)C)n1
InChIInChI=1S/C20H26ClN7O4S/c1-12(2)11-28-19(15-7-6-8-16(24-15)31-4)25-26-20(28)27-33(29,30)13(3)17(32-5)18-22-9-14(21)10-23-18/h6-10,12-13,17H,11H2,1-5H3,(H,26,27)
InChIKeyAVJBROPMEBBTCZ-UHFFFAOYSA-N
XLogP2.97
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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)-N-[4-[2-(difluoromethoxy)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134522845
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)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523018
(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
1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134523890
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134523888
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S)-oxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134522547
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702480
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2CC(C)C)n1.
What is the InChIKey of 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?
The InChIKey is AVJBROPMEBBTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7O4S/c1-12(2)11-28-19(15-7-6-8-16(24-15)31-4)25-26-20(28)27-33(29,30)13(3)17(32-5)18-22-9-14(21)10-23-18/h6-10,12-13,17H,11H2,1-5H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 495.99 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134523465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).