(2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C17H17ClFNO4S — CID 42965831

IUPAC(2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H17ClFNO4S/c1-12-3-7-15(8-4-12)25(22,23)20(2)10-17(21)24-11-13-5-6-14(19)9-16(13)18/h3-9H,10-11H2,1-2H3
InChIKeyQXEPVNGYYJHWSN-UHFFFAOYSA-N
MW385.84 g/mol
LogP3.15
Rot. Bonds6

About (2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

(2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 42965831) has the molecular formula C17H17ClFNO4S and a molecular weight of 385.84 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID42965831
Molecular FormulaC17H17ClFNO4S
Molecular Weight385.84 g/mol
Exact Mass385.06
IUPAC Name(2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H17ClFNO4S/c1-12-3-7-15(8-4-12)25(22,23)20(2)10-17(21)24-11-13-5-6-14(19)9-16(13)18/h3-9H,10-11H2,1-2H3
InChIKeyQXEPVNGYYJHWSN-UHFFFAOYSA-N
XLogP3.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-methoxyphenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 46617678
(2,6-dichlorophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848916
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
(2,3-difluorophenyl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 27028903
[4-(trifluoromethyl)phenyl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 27014370
(2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848591
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 42983127
[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2339654
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 46529378
(3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 55312041
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848755
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 31047019

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 42965831) is (2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccc(F)cc2Cl)cc1.
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is QXEPVNGYYJHWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4S/c1-12-3-7-15(8-4-12)25(22,23)20(2)10-17(21)24-11-13-5-6-14(19)9-16(13)18/h3-9H,10-11H2,1-2H3.
What are the key properties of (2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
(2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 385.84 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 42965831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).