methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate

C19H21ClN2O6S — CID 126274130

IUPACmethyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C19H21ClN2O6S/c1-12(22(29(4,25)26)14-6-8-15(27-2)9-7-14)18(23)21-17-11-13(19(24)28-3)5-10-16(17)20/h5-12H,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeyYIIGDWMVZMCTGX-GFCCVEGCSA-N
MW440.91 g/mol
LogP2.93
Rot. Bonds7

About methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate

methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate (PubChem CID 126274130) has the molecular formula C19H21ClN2O6S and a molecular weight of 440.91 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
PubChem CID126274130
Molecular FormulaC19H21ClN2O6S
Molecular Weight440.91 g/mol
Exact Mass440.08
IUPAC Namemethyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C19H21ClN2O6S/c1-12(22(29(4,25)26)14-6-8-15(27-2)9-7-14)18(23)21-17-11-13(19(24)28-3)5-10-16(17)20/h5-12H,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeyYIIGDWMVZMCTGX-GFCCVEGCSA-N
XLogP2.93
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 1248288
methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate
CID 132671666
(2S)-N-(3,5-dichlorophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1095129
methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate
CID 133262134
(2S)-N-(2,5-dimethoxyphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 998674
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 98667710
(2R)-N-(3,5-dimethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1131201
(2S)-N-(4-bromo-3-chlorophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1297089
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 28574112
methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
CID 43876416
ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99957793
ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 38004562

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate (CID 126274130) is methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The InChIKey is YIIGDWMVZMCTGX-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21ClN2O6S/c1-12(22(29(4,25)26)14-6-8-15(27-2)9-7-14)18(23)21-17-11-13(19(24)28-3)5-10-16(17)20/h5-12H,1-4H3,(H,21,23)/t12-/m1/s1.
What are the key properties of methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate has a molecular weight of 440.91 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate is sourced from PubChem (CID 126274130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).