[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C18H18ClFN6O4S — CID 168835617

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncccc2S(=O)(=O)N(C)F)nnn1C)c1ccccc1Cl
InChIInChI=1S/C18H18ClFN6O4S/c1-11(12-7-4-5-8-13(12)19)30-18(27)22-17-16(23-24-25(17)2)15-14(9-6-10-21-15)31(28,29)26(3)20/h4-11H,1-3H3,(H,22,27)/t11-/m1/s1
InChIKeyZVWUJLPINOOOGP-LLVKDONJSA-N
MW468.90 g/mol
LogP3.35
Rot. Bonds6

About [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 168835617) has the molecular formula C18H18ClFN6O4S and a molecular weight of 468.90 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID168835617
Molecular FormulaC18H18ClFN6O4S
Molecular Weight468.90 g/mol
Exact Mass468.08
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncccc2S(=O)(=O)N(C)F)nnn1C)c1ccccc1Cl
InChIInChI=1S/C18H18ClFN6O4S/c1-11(12-7-4-5-8-13(12)19)30-18(27)22-17-16(23-24-25(17)2)15-14(9-6-10-21-15)31(28,29)26(3)20/h4-11H,1-3H3,(H,22,27)/t11-/m1/s1
InChIKeyZVWUJLPINOOOGP-LLVKDONJSA-N
XLogP3.35
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate
CID 162377995
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate
CID 168835619
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-(5-aminopyrazin-2-yl)-3-methyltriazol-4-yl]carbamate
CID 162377613
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-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-(methylsulfamoylamino)-2-pyridinyl]triazol-4-yl]carbamate
CID 156740818
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 166130430
[(1R)-1-(2-chlorophenyl)ethyl] N-[3-methyl-5-[5-[[(3R)-3-methylpyrrolidine-1-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 170047924
methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate
CID 166130396
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 174227941
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377817
[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 170047835

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 168835617) is [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ncccc2S(=O)(=O)N(C)F)nnn1C)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is ZVWUJLPINOOOGP-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18ClFN6O4S/c1-11(12-7-4-5-8-13(12)19)30-18(27)22-17-16(23-24-25(17)2)15-14(9-6-10-21-15)31(28,29)26(3)20/h4-11H,1-3H3,(H,22,27)/t11-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 468.90 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[3-[fluoro(methyl)sulfamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 168835617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).