[(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C21H25ClN6O5S — CID 156740850

IUPAC[(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCCc1cccc([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(OC)n3)nnn2C)c1Cl
InChIInChI=1S/C21H25ClN6O5S/c1-6-13-8-7-9-14(17(13)22)12(2)33-21(29)24-19-18(25-27-28(19)3)15-10-11-16(20(23-15)32-4)26-34(5,30)31/h7-12,26H,6H2,1-5H3,(H,24,29)/t12-/m1/s1
InChIKeyZBXGSEFWBNFQPY-GFCCVEGCSA-N
MW508.99 g/mol
LogP3.78
Rot. Bonds8

About [(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 156740850) has the molecular formula C21H25ClN6O5S and a molecular weight of 508.99 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID156740850
Molecular FormulaC21H25ClN6O5S
Molecular Weight508.99 g/mol
Exact Mass508.13
IUPAC Name[(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCCc1cccc([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(OC)n3)nnn2C)c1Cl
InChIInChI=1S/C21H25ClN6O5S/c1-6-13-8-7-9-14(17(13)22)12(2)33-21(29)24-19-18(25-27-28(19)3)15-10-11-16(20(23-15)32-4)26-34(5,30)31/h7-12,26H,6H2,1-5H3,(H,24,29)/t12-/m1/s1
InChIKeyZBXGSEFWBNFQPY-GFCCVEGCSA-N
XLogP3.78
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-(methylsulfamoylamino)-2-pyridinyl]triazol-4-yl]carbamate
CID 156740818
methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate
CID 166130396
[(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-(2-fluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 158828782
[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-propyltriazol-4-yl]acetate;[(1R)-1-(2-chlorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1S)-2,2-difluoro-1-phenylethyl] N-[5-[5-(cyanomethylsulfonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162095373
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 174227941
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid
CID 174227827
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
CID 162377937
[(1R)-1-(4-methylphenyl)ethyl] N-[3-(cyanomethyl)-5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]triazol-4-yl]carbamate
CID 170004951
[(1R)-1-phenylethyl] N-[5-(4-chlorophenyl)-3-methyltriazol-4-yl]carbamate
CID 70819210
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate
CID 167273006
[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 168835617
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 166130403

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 156740850) is [(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is CCc1cccc([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(OC)n3)nnn2C)c1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is ZBXGSEFWBNFQPY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H25ClN6O5S/c1-6-13-8-7-9-14(17(13)22)12(2)33-21(29)24-19-18(25-27-28(19)3)15-10-11-16(20(23-15)32-4)26-34(5,30)31/h7-12,26H,6H2,1-5H3,(H,24,29)/t12-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 508.99 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-ethylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 156740850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).