methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate

C20H23ClN2O5S — CID 132671666

IUPACmethyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C(C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H23ClN2O5S/c1-12-7-9-16(11-17(12)21)23(29(5,26)27)14(3)19(24)22-18-10-15(20(25)28-4)8-6-13(18)2/h6-11,14H,1-5H3,(H,22,24)
InChIKeyFIPPCZOXNPMHAU-UHFFFAOYSA-N
MW438.93 g/mol
LogP3.54
Rot. Bonds6

About methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate

methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate (PubChem CID 132671666) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate
PubChem CID132671666
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Namemethyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C(C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H23ClN2O5S/c1-12-7-9-16(11-17(12)21)23(29(5,26)27)14(3)19(24)22-18-10-15(20(25)28-4)8-6-13(18)2/h6-11,14H,1-5H3,(H,22,24)
InChIKeyFIPPCZOXNPMHAU-UHFFFAOYSA-N
XLogP3.54
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 1248288
methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 126274130
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 132663359
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 1248741
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 1248592
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2,4-dimethylphenyl)propanamide
CID 132664782
ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99957793
2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide
CID 50946272
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 132661875
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
N-(2-chlorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 132666717
N-(5-chloro-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 2913752

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate (CID 132671666) is methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)C(C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate?
The InChIKey is FIPPCZOXNPMHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-12-7-9-16(11-17(12)21)23(29(5,26)27)14(3)19(24)22-18-10-15(20(25)28-4)8-6-13(18)2/h6-11,14H,1-5H3,(H,22,24).
What are the key properties of methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate?
methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate has a molecular weight of 438.93 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate is sourced from PubChem (CID 132671666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).