methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate

C17H25NO5S — CID 19615891

IUPACmethyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CN(C2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C17H25NO5S/c1-22-16-10-9-13(17(19)23-2)11-14(16)12-18(24(3,20)21)15-7-5-4-6-8-15/h9-11,15H,4-8,12H2,1-3H3
InChIKeyWNXLDCLPSSUUOC-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.58
Rot. Bonds6

About methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate

methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate (PubChem CID 19615891) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate
PubChem CID19615891
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Namemethyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CN(C2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C17H25NO5S/c1-22-16-10-9-13(17(19)23-2)11-14(16)12-18(24(3,20)21)15-7-5-4-6-8-15/h9-11,15H,4-8,12H2,1-3H3
InChIKeyWNXLDCLPSSUUOC-UHFFFAOYSA-N
XLogP2.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]azanium
CID 7175810
methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride
CID 90484155
methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113153154
methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113148971
2-[cycloheptyl(methylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 113153145
methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113148972
2-[4-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19502459
1-[2-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502858
2-[1-[cyclohexyl-[(2-methoxy-5-methoxycarbonylphenyl)methyl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489938
methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate
CID 3956165
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 7414153

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate (CID 19615891) is methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(CN(C2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate?
The InChIKey is WNXLDCLPSSUUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-22-16-10-9-13(17(19)23-2)11-14(16)12-18(24(3,20)21)15-7-5-4-6-8-15/h9-11,15H,4-8,12H2,1-3H3.
What are the key properties of methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate?
methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate has a molecular weight of 355.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate is sourced from PubChem (CID 19615891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).