methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate

C18H18ClNO6S — CID 55916102

IUPACmethyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C18H18ClNO6S/c1-11-8-13(26-10-17(21)25-2)5-7-15(11)20-18(22)12-4-6-14(19)16(9-12)27(3,23)24/h4-9H,10H2,1-3H3,(H,20,22)
InChIKeyXAMDCPVSTMAIRZ-UHFFFAOYSA-N
MW411.86 g/mol
LogP2.86
Rot. Bonds6

About methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate

methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate (PubChem CID 55916102) has the molecular formula C18H18ClNO6S and a molecular weight of 411.86 g/mol. Its IUPAC name is methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate
PubChem CID55916102
Molecular FormulaC18H18ClNO6S
Molecular Weight411.86 g/mol
Exact Mass411.05
IUPAC Namemethyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C18H18ClNO6S/c1-11-8-13(26-10-17(21)25-2)5-7-15(11)20-18(22)12-4-6-14(19)16(9-12)27(3,23)24/h4-9H,10H2,1-3H3,(H,20,22)
InChIKeyXAMDCPVSTMAIRZ-UHFFFAOYSA-N
XLogP2.86
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(4-fluoro-2-methylphenyl)-3-methylsulfonylbenzamide
CID 26886366
methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate
CID 55916233
methyl 2-[3-methyl-4-[(9-oxofluorene-2-carbonyl)amino]phenoxy]acetate
CID 55916624
methyl 2-[4-[[4-(butan-2-ylsulfamoyl)benzoyl]amino]-3-methylphenoxy]acetate
CID 55915344
methyl 2-[4-[[4-(benzenesulfonylmethyl)benzoyl]amino]-3-methylphenoxy]acetate
CID 55916883
3-amino-4-chloro-N-(4-ethoxy-2-methylphenyl)benzamide
CID 60928289
N-(4-bromo-2-chlorophenyl)-4-chloro-3-methylsulfonylbenzamide
CID 26239627
4-chloro-N-(2,6-dimethylphenyl)-3-methylsulfonylbenzamide
CID 26894430
4-chloro-3-methylsulfonylbenzohydrazide
CID 43091103
methyl 2-[4-[3-(2-chlorophenyl)propanoylamino]-3-methylphenoxy]acetate
CID 55916365
4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide
CID 83097545
4-chloro-N-(4-methyl-1H-pyrazol-5-yl)-3-methylsulfonylbenzamide
CID 115629937

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate (CID 55916102) is methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate is COC(=O)COc1ccc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c(C)c1.
What is the InChIKey of methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate?
The InChIKey is XAMDCPVSTMAIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO6S/c1-11-8-13(26-10-17(21)25-2)5-7-15(11)20-18(22)12-4-6-14(19)16(9-12)27(3,23)24/h4-9H,10H2,1-3H3,(H,20,22).
What are the key properties of methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate?
methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate has a molecular weight of 411.86 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate is sourced from PubChem (CID 55916102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).