methyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate

C16H16ClNO4S — CID 1106402

IUPACmethyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate
SMILESCOC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16ClNO4S/c1-12-6-8-15(9-7-12)23(20,21)18(11-16(19)22-2)14-5-3-4-13(17)10-14/h3-10H,11H2,1-2H3
InChIKeyDIXKPEWHUIRYOX-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate

methyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate (PubChem CID 1106402) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is methyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate
PubChem CID1106402
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Namemethyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate
SMILESCOC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16ClNO4S/c1-12-6-8-15(9-7-12)23(20,21)18(11-16(19)22-2)14-5-3-4-13(17)10-14/h3-10H,11H2,1-2H3
InChIKeyDIXKPEWHUIRYOX-UHFFFAOYSA-N
XLogP3.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate?
The IUPAC name of methyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate (CID 1106402) is methyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate.
What is the SMILES notation for methyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate?
The canonical SMILES for methyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate is COC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate?
The InChIKey is DIXKPEWHUIRYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-12-6-8-15(9-7-12)23(20,21)18(11-16(19)22-2)14-5-3-4-13(17)10-14/h3-10H,11H2,1-2H3.
What are the key properties of methyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate?
methyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate has a molecular weight of 353.83 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate is sourced from PubChem (CID 1106402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).