methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate

C21H23ClN2O6S — CID 30932748

IUPACmethyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCCN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C21H23ClN2O6S/c1-14(25)15-6-9-17(10-7-15)31(28,29)24(2)12-4-5-20(26)23-19-13-16(21(27)30-3)8-11-18(19)22/h6-11,13H,4-5,12H2,1-3H3,(H,23,26)
InChIKeyQTJSNJARMIOCCB-UHFFFAOYSA-N
MW466.94 g/mol
LogP3.37
Rot. Bonds9

About methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate

methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate (PubChem CID 30932748) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate
PubChem CID30932748
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Namemethyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCCN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C21H23ClN2O6S/c1-14(25)15-6-9-17(10-7-15)31(28,29)24(2)12-4-5-20(26)23-19-13-16(21(27)30-3)8-11-18(19)22/h6-11,13H,4-5,12H2,1-3H3,(H,23,26)
InChIKeyQTJSNJARMIOCCB-UHFFFAOYSA-N
XLogP3.37
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 38039964
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
N-(2-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30854882
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-(3-bromophenyl)butanamide
CID 30844560
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenoxy)phenyl]butanamide
CID 24681406
methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate
CID 113115860
methyl 3-[[2-(4-acetylanilino)acetyl]amino]-4-chlorobenzoate
CID 109009875
2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid
CID 119349970
methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate
CID 113115063
methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 60849231
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)butanamide
CID 8574452

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate (CID 30932748) is methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)CCCN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)c1.
What is the InChIKey of methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate?
The InChIKey is QTJSNJARMIOCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-14(25)15-6-9-17(10-7-15)31(28,29)24(2)12-4-5-20(26)23-19-13-16(21(27)30-3)8-11-18(19)22/h6-11,13H,4-5,12H2,1-3H3,(H,23,26).
What are the key properties of methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate?
methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate has a molecular weight of 466.94 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate is sourced from PubChem (CID 30932748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).