methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate

C16H21ClN2O5S — CID 113148972

IUPACmethyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(C2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C16H21ClN2O5S/c1-24-16(21)11-7-8-13(17)14(9-11)18-15(20)10-19(25(2,22)23)12-5-3-4-6-12/h7-9,12H,3-6,10H2,1-2H3,(H,18,20)
InChIKeyWCGWHFCQNBWFDO-UHFFFAOYSA-N
MW388.87 g/mol
LogP2.27
Rot. Bonds6

About methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate

methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate (PubChem CID 113148972) has the molecular formula C16H21ClN2O5S and a molecular weight of 388.87 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
PubChem CID113148972
Molecular FormulaC16H21ClN2O5S
Molecular Weight388.87 g/mol
Exact Mass388.09
IUPAC Namemethyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(C2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C16H21ClN2O5S/c1-24-16(21)11-7-8-13(17)14(9-11)18-15(20)10-19(25(2,22)23)12-5-3-4-6-12/h7-9,12H,3-6,10H2,1-2H3,(H,18,20)
InChIKeyWCGWHFCQNBWFDO-UHFFFAOYSA-N
XLogP2.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclohexyl(methylsulfonyl)amino]-N-(2,5-dichlorophenyl)acetamide
CID 1021971
methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113148971
methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113153154
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[cyclopentyl(methylsulfonyl)amino]acetamide
CID 113149007
N-(3-chloro-2-methylphenyl)-2-[cyclohexyl(methylsulfonyl)amino]acetamide
CID 1287742
methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2209535
methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942636
methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate
CID 3956165
2-[cycloheptyl(methylsulfonyl)amino]-N-(2-methoxyphenyl)acetamide
CID 113153135
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylbenzoate
CID 51170598
methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2228942
methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate
CID 2227163

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate (CID 113148972) is methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CN(C2CCCC2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The InChIKey is WCGWHFCQNBWFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O5S/c1-24-16(21)11-7-8-13(17)14(9-11)18-15(20)10-19(25(2,22)23)12-5-3-4-6-12/h7-9,12H,3-6,10H2,1-2H3,(H,18,20).
What are the key properties of methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate has a molecular weight of 388.87 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 113148972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).