methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate

C20H23ClN2O5S — CID 53287672

IUPACmethyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1
InChIInChI=1S/C20H23ClN2O5S/c1-14-17(21)9-5-10-18(14)23(29(3,26)27)12-6-11-19(24)22-16-8-4-7-15(13-16)20(25)28-2/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,22,24)
InChIKeyYKHMTZJKCCGLOG-UHFFFAOYSA-N
MW438.93 g/mol
LogP3.62
Rot. Bonds8

About methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate

methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate (PubChem CID 53287672) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
PubChem CID53287672
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Namemethyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1
InChIInChI=1S/C20H23ClN2O5S/c1-14-17(21)9-5-10-18(14)23(29(3,26)27)12-6-11-19(24)22-16-8-4-7-15(13-16)20(25)28-2/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,22,24)
InChIKeyYKHMTZJKCCGLOG-UHFFFAOYSA-N
XLogP3.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 100771740
methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53288631
dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate
CID 100743483
methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53286925
3-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 113144019
N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 53286543
methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate
CID 113136192
ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 100769151
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-methylphenyl)butanamide
CID 53281001
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 53287737
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide
CID 100526251
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
CID 99132545

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The IUPAC name of methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate (CID 53287672) is methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate.
What is the SMILES notation for methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The canonical SMILES for methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The InChIKey is YKHMTZJKCCGLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-14-17(21)9-5-10-18(14)23(29(3,26)27)12-6-11-19(24)22-16-8-4-7-15(13-16)20(25)28-2/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,22,24).
What are the key properties of methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate has a molecular weight of 438.93 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate is sourced from PubChem (CID 53287672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).