methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate

C18H21NO4S2 — CID 165344616

IUPACmethyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate
SMILESCOC(=O)CCN(c1ccccc1SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S2/c1-14-8-10-15(11-9-14)25(21,22)19(13-12-18(20)23-2)16-6-4-5-7-17(16)24-3/h4-11H,12-13H2,1-3H3
InChIKeyNTNNVIUPJDDLPT-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.48
Rot. Bonds7

About methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate

methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate (PubChem CID 165344616) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate
PubChem CID165344616
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Namemethyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate
SMILESCOC(=O)CCN(c1ccccc1SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S2/c1-14-8-10-15(11-9-14)25(21,22)19(13-12-18(20)23-2)16-6-4-5-7-17(16)24-3/h4-11H,12-13H2,1-3H3
InChIKeyNTNNVIUPJDDLPT-UHFFFAOYSA-N
XLogP3.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate
CID 50893640
3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893700
3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
CID 50891113
methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate
CID 10485120
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 126274060
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
CID 120507664
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
[2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate
CID 7731199
N-ethyl-N-(2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 14196335
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
CID 50889812

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate?
The IUPAC name of methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate (CID 165344616) is methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate.
What is the SMILES notation for methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate?
The canonical SMILES for methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate is COC(=O)CCN(c1ccccc1SC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate?
The InChIKey is NTNNVIUPJDDLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-14-8-10-15(11-9-14)25(21,22)19(13-12-18(20)23-2)16-6-4-5-7-17(16)24-3/h4-11H,12-13H2,1-3H3.
What are the key properties of methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate?
methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate has a molecular weight of 379.50 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate is sourced from PubChem (CID 165344616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).