methyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate

C20H18ClNO4S — CID 100533138

IUPACmethyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H18ClNO4S/c1-14-7-9-17(12-19(14)21)22(13-20(23)26-2)27(24,25)18-10-8-15-5-3-4-6-16(15)11-18/h3-12H,13H2,1-2H3
InChIKeyQBJWRQGKMZUGDR-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.17
Rot. Bonds5

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

methyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate (PubChem CID 100533138) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate
PubChem CID100533138
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Namemethyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H18ClNO4S/c1-14-7-9-17(12-19(14)21)22(13-20(23)26-2)27(24,25)18-10-8-15-5-3-4-6-16(15)11-18/h3-12H,13H2,1-2H3
InChIKeyQBJWRQGKMZUGDR-UHFFFAOYSA-N
XLogP4.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100530643
methyl 2-(2-methyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100530154
N-(3-chloro-4-methylphenyl)-N-prop-2-enylnaphthalene-2-sulfonamide
CID 100533124
ethyl 2-(4-methoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531336
methyl 2-(N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50889553
methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891507
methyl 2-(4-chloro-N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50890323
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-naphthalen-2-ylacetamide
CID 126139039
methyl 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetate
CID 27014139
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 30172772

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate?
The IUPAC name of methyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate (CID 100533138) is methyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate.
What is the SMILES notation for methyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate?
The canonical SMILES for methyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate is COC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate?
The InChIKey is QBJWRQGKMZUGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-14-7-9-17(12-19(14)21)22(13-20(23)26-2)27(24,25)18-10-8-15-5-3-4-6-16(15)11-18/h3-12H,13H2,1-2H3.
What are the key properties of methyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate?
methyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate has a molecular weight of 403.89 g/mol, XLogP of 4.17, 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-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate is sourced from PubChem (CID 100533138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).