methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate

C18H26N2O5S — CID 113153154

IUPACmethyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(C2CCCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C18H26N2O5S/c1-25-18(22)14-8-7-9-15(12-14)19-17(21)13-20(26(2,23)24)16-10-5-3-4-6-11-16/h7-9,12,16H,3-6,10-11,13H2,1-2H3,(H,19,21)
InChIKeyVRYGKHZVZHHEIO-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.40
Rot. Bonds6

About methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate

methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate (PubChem CID 113153154) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate
PubChem CID113153154
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Namemethyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(C2CCCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C18H26N2O5S/c1-25-18(22)14-8-7-9-15(12-14)19-17(21)13-20(26(2,23)24)16-10-5-3-4-6-11-16/h7-9,12,16H,3-6,10-11,13H2,1-2H3,(H,19,21)
InChIKeyVRYGKHZVZHHEIO-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclohexyl(methylsulfonyl)amino]-N-(3-methoxyphenyl)acetamide
CID 954156
methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113148971
2-[cyclopentyl(methylsulfonyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113148963
2-[cycloheptyl(methylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 113153145
methyl 4-[cyclohexyl-[2-(3-methylanilino)-2-oxoethyl]sulfamoyl]benzoate
CID 1169069
methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113148972
2-[cyclopentyl(methylsulfonyl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 113148921
2-[cycloheptyl(methylsulfonyl)amino]-N-(4-methylphenyl)acetamide
CID 113153101
2-[cycloheptyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113153161
2-[cyclohexyl(methylsulfonyl)amino]-N-(4-fluorophenyl)acetamide
CID 2111492
methyl 3-[(2-cyclobutylacetyl)amino]benzoate
CID 103706367
methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
CID 113147599

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate (CID 113153154) is methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN(C2CCCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The InChIKey is VRYGKHZVZHHEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-25-18(22)14-8-7-9-15(12-14)19-17(21)13-20(26(2,23)24)16-10-5-3-4-6-11-16/h7-9,12,16H,3-6,10-11,13H2,1-2H3,(H,19,21).
What are the key properties of methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate?
methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate has a molecular weight of 382.48 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 113153154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).