methyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate

C14H18N4O4S — CID 166396988

IUPACmethyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cn(CCNS(C)(=O)=O)nn2)cc1
InChIInChI=1S/C14H18N4O4S/c1-22-14(19)9-11-3-5-12(6-4-11)13-10-18(17-16-13)8-7-15-23(2,20)21/h3-6,10,15H,7-9H2,1-2H3
InChIKeySSMZSQWYFJKFPK-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.21
Rot. Bonds7

About methyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate

methyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate (PubChem CID 166396988) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is methyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate
PubChem CID166396988
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Namemethyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cn(CCNS(C)(=O)=O)nn2)cc1
InChIInChI=1S/C14H18N4O4S/c1-22-14(19)9-11-3-5-12(6-4-11)13-10-18(17-16-13)8-7-15-23(2,20)21/h3-6,10,15H,7-9H2,1-2H3
InChIKeySSMZSQWYFJKFPK-UHFFFAOYSA-N
XLogP0.21
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate (CID 166396988) is methyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cn(CCNS(C)(=O)=O)nn2)cc1.
What is the InChIKey of methyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate?
The InChIKey is SSMZSQWYFJKFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-22-14(19)9-11-3-5-12(6-4-11)13-10-18(17-16-13)8-7-15-23(2,20)21/h3-6,10,15H,7-9H2,1-2H3.
What are the key properties of methyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate?
methyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate has a molecular weight of 338.39 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-[2-(methanesulfonamido)ethyl]triazol-4-yl]phenyl]acetate is sourced from PubChem (CID 166396988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).