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

C16H22N2O5S — CID 113148971

IUPACmethyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C16H22N2O5S/c1-23-16(20)12-7-9-13(10-8-12)17-15(19)11-18(24(2,21)22)14-5-3-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,17,19)
InChIKeyGMBCFWZMSHBSCW-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.62
Rot. Bonds6

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

methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate (PubChem CID 113148971) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
PubChem CID113148971
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Namemethyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C16H22N2O5S/c1-23-16(20)12-7-9-13(10-8-12)17-15(19)11-18(24(2,21)22)14-5-3-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,17,19)
InChIKeyGMBCFWZMSHBSCW-UHFFFAOYSA-N
XLogP1.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113153154
2-[cycloheptyl(methylsulfonyl)amino]-N-(4-methylphenyl)acetamide
CID 113153101
2-[cyclopentyl(methylsulfonyl)amino]-N-(4-fluorophenyl)acetamide
CID 113148937
2-[cyclohexyl(methylsulfonyl)amino]-N-(4-fluorophenyl)acetamide
CID 2111492
methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate
CID 2909473
methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113148972
methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate
CID 3956165
2-[cycloheptyl(methylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 113153145
2-[cyclopentyl(methylsulfonyl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 113148921
2-[cyclohexyl(methylsulfonyl)amino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 99967374
methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 30464552
2-[cyclohexyl(methylsulfonyl)amino]-N-(3-methoxyphenyl)acetamide
CID 954156

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate (CID 113148971) is methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(C2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The InChIKey is GMBCFWZMSHBSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-23-16(20)12-7-9-13(10-8-12)17-15(19)11-18(24(2,21)22)14-5-3-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,17,19).
What are the key properties of methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate?
methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate has a molecular weight of 354.43 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 113148971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).