methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate

C19H21ClN2O6S — CID 133262134

IUPACmethyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C19H21ClN2O6S/c1-12(28-15-8-6-14(7-9-15)22(2)29(4,25)26)18(23)21-17-11-13(19(24)27-3)5-10-16(17)20/h5-12H,1-4H3,(H,21,23)
InChIKeyLGCWFEJRSMDUPY-UHFFFAOYSA-N
MW440.91 g/mol
LogP2.93
Rot. Bonds7

About methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate

methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate (PubChem CID 133262134) has the molecular formula C19H21ClN2O6S and a molecular weight of 440.91 g/mol. Its IUPAC name is methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate
PubChem CID133262134
Molecular FormulaC19H21ClN2O6S
Molecular Weight440.91 g/mol
Exact Mass440.08
IUPAC Namemethyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C19H21ClN2O6S/c1-12(28-15-8-6-14(7-9-15)22(2)29(4,25)26)18(23)21-17-11-13(19(24)27-3)5-10-16(17)20/h5-12H,1-4H3,(H,21,23)
InChIKeyLGCWFEJRSMDUPY-UHFFFAOYSA-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-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate with MolForge

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Related Compounds

dimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate
CID 133164924
dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate
CID 133186767
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 98667710
methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate
CID 1041019
methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 126274130
N-(3-chloro-2-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133228883
N-(5-chloro-2-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133162812
(2R)-N-(3-chloro-4-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100670859
methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 1248288
N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 56923083
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-propan-2-yloxyphenyl)propanamide
CID 100627834
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-propan-2-ylpropanamide
CID 95397516

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate (CID 133262134) is methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C(C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate?
The InChIKey is LGCWFEJRSMDUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6S/c1-12(28-15-8-6-14(7-9-15)22(2)29(4,25)26)18(23)21-17-11-13(19(24)27-3)5-10-16(17)20/h5-12H,1-4H3,(H,21,23).
What are the key properties of methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate?
methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]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-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate is sourced from PubChem (CID 133262134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).