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

C17H24N2O5S — CID 1292288

IUPACmethyl 4-[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H24N2O5S/c1-24-17(21)13-8-10-14(11-9-13)18-16(20)12-19(25(2,22)23)15-6-4-3-5-7-15/h8-11,15H,3-7,12H2,1-2H3,(H,18,20)
InChIKeyHTMJTQZUJQBPAF-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.01
Rot. Bonds6

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

methyl 4-[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]amino]benzoate (PubChem CID 1292288) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 4-[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]amino]benzoate
PubChem CID1292288
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Namemethyl 4-[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H24N2O5S/c1-24-17(21)13-8-10-14(11-9-13)18-16(20)12-19(25(2,22)23)15-6-4-3-5-7-15/h8-11,15H,3-7,12H2,1-2H3,(H,18,20)
InChIKeyHTMJTQZUJQBPAF-UHFFFAOYSA-N
XLogP2.01
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-((2-(1-piperidinyl)acetyl)amino)benzoate
CID 3300
Ethyl 4-(benzoylamino)benzoate
CID 12914
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
Methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 759219
Ethyl 4-(4-(dimethylamino)benzylamino)benzoate
CID 3243284
N-Acetylprocaine
CID 151400
4-[(S)-2-((R)-2-Hydroxycarbamoylmethyl-4-methyl-pentanoylamino)-4-methyl-pentanoylamino]-benzoic acid methyl ester
CID 44288042
Butyl 4-{[{[2-(dimethylamino)ethyl]amino}(oxo)acetyl]amino}benzoate
CID 1915327
Methyl 4-[[2-[cyclohexyl(ethyl)amino]acetyl]amino]benzoate
CID 2338850
[2-[Methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2431002
2-Phenylethyl 4-acetamidobenzoate
CID 2449194
methyl 4-[(N-phenylglycyl)amino]benzoate
CID 2969765

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]amino]benzoate (CID 1292288) is methyl 4-[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The InChIKey is HTMJTQZUJQBPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-24-17(21)13-8-10-14(11-9-13)18-16(20)12-19(25(2,22)23)15-6-4-3-5-7-15/h8-11,15H,3-7,12H2,1-2H3,(H,18,20).
What are the key properties of methyl 4-[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]amino]benzoate?
methyl 4-[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]amino]benzoate has a molecular weight of 368.46 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 1292288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).