N-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide

C26H32ClN7O4S — CID 134523518

IUPACN-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C26H32ClN7O4S/c1-15(22(38-3)23-28-13-19(27)14-29-23)39(35,36)33-25-32-31-24(20-5-4-6-21(30-20)37-2)34(25)26-10-16-7-17(11-26)9-18(8-16)12-26/h4-6,13-18,22H,7-12H2,1-3H3,(H,32,33)
InChIKeyIZZFXZRGRSGYAG-UHFFFAOYSA-N
MW574.11 g/mol
LogP4.24
Rot. Bonds9

About N-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide

N-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (PubChem CID 134523518) has the molecular formula C26H32ClN7O4S and a molecular weight of 574.11 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
PubChem CID134523518
Molecular FormulaC26H32ClN7O4S
Molecular Weight574.11 g/mol
Exact Mass573.19
IUPAC NameN-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C26H32ClN7O4S/c1-15(22(38-3)23-28-13-19(27)14-29-23)39(35,36)33-25-32-31-24(20-5-4-6-21(30-20)37-2)34(25)26-10-16-7-17(11-26)9-18(8-16)12-26/h4-6,13-18,22H,7-12H2,1-3H3,(H,32,33)
InChIKeyIZZFXZRGRSGYAG-UHFFFAOYSA-N
XLogP4.24
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.11
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(2R)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134522680
1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523653
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2,2,3,3-tetradeuteriocyclopropyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 142354062
1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134522560
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
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-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702480
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523260
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)-N-[4-[(2R,6S)-2,6-dimethoxycyclohexyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134523706
(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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
The IUPAC name of N-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (CID 134523518) is N-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for N-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
The canonical SMILES for N-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
The InChIKey is IZZFXZRGRSGYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O4S/c1-15(22(38-3)23-28-13-19(27)14-29-23)39(35,36)33-25-32-31-24(20-5-4-6-21(30-20)37-2)34(25)26-10-16-7-17(11-26)9-18(8-16)12-26/h4-6,13-18,22H,7-12H2,1-3H3,(H,32,33).
What are the key properties of N-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
N-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide has a molecular weight of 574.11 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134523518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).