methyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate

C16H17NO4S — CID 875707

IUPACmethyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate
SMILESCOC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-13-7-6-8-14(11-13)17(12-16(18)21-2)22(19,20)15-9-4-3-5-10-15/h3-11H,12H2,1-2H3
InChIKeyOZDIPMDERAXHJW-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.36
Rot. Bonds5

About methyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate

methyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate (PubChem CID 875707) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate
PubChem CID875707
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namemethyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate
SMILESCOC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-13-7-6-8-14(11-13)17(12-16(18)21-2)22(19,20)15-9-4-3-5-10-15/h3-11H,12H2,1-2H3
InChIKeyOZDIPMDERAXHJW-UHFFFAOYSA-N
XLogP2.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(((4-Methylphenyl)sulfonyl)anilino)propanoic acid
CID 286365
3-[(Toluene-4-sulfonyl)-p-tolyl-amino]-propionic acid
CID 1548134
methyl N-(4-fluorophenyl)-N-(phenylsulfonyl)glycinate
CID 805815
Methyl N-(2-methylphenyl)-N-(methylsulfonyl)glycinate
CID 846612
ethyl 4-[N-(3-methylphenyl)-N-(phenylsulfonyl)glycyl]piperazine-1-carboxylate
CID 1143256
(2-Anilino-2-oxoethyl) 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338780
Ethyl 2-(N-benzyl4-acetamidobenzenesulfonamido)acetate
CID 3239570
2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid
CID 122184773
N-{[4-(acetylamino)phenyl]sulfonyl}-N-benzylglycine
CID 1119908
methyl N-phenyl-N-(phenylsulfonyl)glycinate
CID 690082
(((4-(Benzylamino)phenyl)sulfonyl)amino)acetic acid
CID 362689
N-(phenylsulfonyl)-N-[3-(trifluoromethyl)phenyl]glycine
CID 1095142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate?
The IUPAC name of methyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate (CID 875707) is methyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate.
What is the SMILES notation for methyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate?
The canonical SMILES for methyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate is COC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate?
The InChIKey is OZDIPMDERAXHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-13-7-6-8-14(11-13)17(12-16(18)21-2)22(19,20)15-9-4-3-5-10-15/h3-11H,12H2,1-2H3.
What are the key properties of methyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate?
methyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate has a molecular weight of 319.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-(benzenesulfonyl)-3-methylanilino]acetate is sourced from PubChem (CID 875707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).