methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate

C19H23NO4S — CID 50893640

IUPACmethyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate
SMILESCOC(=O)CN(c1ccccc1C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S/c1-14(2)17-7-5-6-8-18(17)20(13-19(21)24-4)25(22,23)16-11-9-15(3)10-12-16/h5-12,14H,13H2,1-4H3
InChIKeyNITDSFJMVIHGMH-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.49
Rot. Bonds6

About methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate

methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate (PubChem CID 50893640) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate
PubChem CID50893640
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Namemethyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate
SMILESCOC(=O)CN(c1ccccc1C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S/c1-14(2)17-7-5-6-8-18(17)20(13-19(21)24-4)25(22,23)16-11-9-15(3)10-12-16/h5-12,14H,13H2,1-4H3
InChIKeyNITDSFJMVIHGMH-UHFFFAOYSA-N
XLogP3.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893671
3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893700
propan-2-yl 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50893439
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 1210636
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
2-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)acetamide
CID 50893600
4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 50893745
methyl 2-(2,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 1050006
methyl 2-(2-methyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100530154
methyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methylanilino)acetate
CID 50889081
methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate
CID 165344616
propan-2-yl 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50891408

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate?
The IUPAC name of methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate (CID 50893640) is methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate.
What is the SMILES notation for methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate?
The canonical SMILES for methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate is COC(=O)CN(c1ccccc1C(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate?
The InChIKey is NITDSFJMVIHGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-14(2)17-7-5-6-8-18(17)20(13-19(21)24-4)25(22,23)16-11-9-15(3)10-12-16/h5-12,14H,13H2,1-4H3.
What are the key properties of methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate?
methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate has a molecular weight of 361.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate is sourced from PubChem (CID 50893640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).