methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate

C21H21NO4S — CID 100530643

IUPACmethyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H21NO4S/c1-15-8-10-19(12-16(15)2)22(14-21(23)26-3)27(24,25)20-11-9-17-6-4-5-7-18(17)13-20/h4-13H,14H2,1-3H3
InChIKeyDTIYATWWLXFAJO-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.82
Rot. Bonds5

About methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate

methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate (PubChem CID 100530643) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate
PubChem CID100530643
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Namemethyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H21NO4S/c1-15-8-10-19(12-16(15)2)22(14-21(23)26-3)27(24,25)20-11-9-17-6-4-5-7-18(17)13-20/h4-13H,14H2,1-3H3
InChIKeyDTIYATWWLXFAJO-UHFFFAOYSA-N
XLogP3.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100533138
methyl 2-(2-methyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100530154
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692
ethyl 2-(4-methoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531336
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-naphthalen-2-ylacetamide
CID 126139039
N-(3,4-dimethylphenyl)-N-prop-2-enylnaphthalene-2-sulfonamide
CID 100530628
ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate
CID 100533956
ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate
CID 100541877
ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate
CID 100533244
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-propan-2-ylacetamide
CID 51345236
N-(3,4-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 91671580
methyl 2-(N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50889553

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate?
The IUPAC name of methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate (CID 100530643) is methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate.
What is the SMILES notation for methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate?
The canonical SMILES for methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate is COC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate?
The InChIKey is DTIYATWWLXFAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-15-8-10-19(12-16(15)2)22(14-21(23)26-3)27(24,25)20-11-9-17-6-4-5-7-18(17)13-20/h4-13H,14H2,1-3H3.
What are the key properties of methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate?
methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate has a molecular weight of 383.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate is sourced from PubChem (CID 100530643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).