methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate

C18H26N2O5S — CID 113156039

IUPACmethyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)NC2CCCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H26N2O5S/c1-25-18(22)14-9-11-16(12-10-14)20(26(2,23)24)13-17(21)19-15-7-5-3-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,19,21)
InChIKeyKNFQIJVNEMJNPZ-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.08
Rot. Bonds6

About methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate

methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate (PubChem CID 113156039) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
PubChem CID113156039
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Namemethyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)NC2CCCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H26N2O5S/c1-25-18(22)14-9-11-16(12-10-14)20(26(2,23)24)13-17(21)19-15-7-5-3-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,19,21)
InChIKeyKNFQIJVNEMJNPZ-UHFFFAOYSA-N
XLogP2.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate with MolForge

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Related Compounds

N-cycloheptyl-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 113155209
methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155935
methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155927
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylacetamide
CID 113154945
methyl 4-[[2-(cyclohexylamino)acetyl]-[2-(cyclohexylamino)-2-oxoethyl]amino]benzoate
CID 3207178
2-(3-bromo-N-methylsulfonylanilino)-N-cyclohexylacetamide
CID 1000068
N-cyclopropyl-2-[4-(diethylamino)-N-methylsulfonylanilino]acetamide
CID 113156212
methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113145595
2-(3-bromo-N-methylsulfonylanilino)-N-cyclopentylacetamide
CID 999619
N-cycloheptyl-2-(2,6-dichloro-N-methylsulfonylanilino)acetamide
CID 113156955
N-cyclohexyl-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide
CID 113157484
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-cycloheptylacetamide
CID 2177494

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The IUPAC name of methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate (CID 113156039) is methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate is COC(=O)c1ccc(N(CC(=O)NC2CCCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The InChIKey is KNFQIJVNEMJNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-25-18(22)14-9-11-16(12-10-14)20(26(2,23)24)13-17(21)19-15-7-5-3-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,19,21).
What are the key properties of methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate?
methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate has a molecular weight of 382.48 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 113156039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).