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

C18H19ClN6O4S — CID 168835619

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cc2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C18H19ClN6O4S/c1-11(14-5-4-10-20-16(14)19)29-18(26)21-17-15(22-24-25(17)2)12-6-8-13(9-7-12)23-30(3,27)28/h4-11,23H,1-3H3,(H,21,26)/t11-/m1/s1
InChIKeyHMDBQEDXLZITIG-LLVKDONJSA-N
MW450.91 g/mol
LogP3.21
Rot. Bonds6

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 168835619) has the molecular formula C18H19ClN6O4S and a molecular weight of 450.91 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate
PubChem CID168835619
Molecular FormulaC18H19ClN6O4S
Molecular Weight450.91 g/mol
Exact Mass450.09
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cc2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C18H19ClN6O4S/c1-11(14-5-4-10-20-16(14)19)29-18(26)21-17-15(22-24-25(17)2)12-6-8-13(9-7-12)23-30(3,27)28/h4-11,23H,1-3H3,(H,21,26)/t11-/m1/s1
InChIKeyHMDBQEDXLZITIG-LLVKDONJSA-N
XLogP3.21
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(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
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid
CID 174227827
1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162378006
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377922
methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate
CID 166130396
[(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate
CID 168928024
2-[1-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]cyclobutyl]ethyl methanesulfonate
CID 170029324
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162378011
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 163901638
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377536
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 174227941

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate (CID 168835619) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cc2)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is HMDBQEDXLZITIG-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19ClN6O4S/c1-11(14-5-4-10-20-16(14)19)29-18(26)21-17-15(22-24-25(17)2)12-6-8-13(9-7-12)23-30(3,27)28/h4-11,23H,1-3H3,(H,21,26)/t11-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 450.91 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 168835619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).