methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate

C22H34N4O5S — CID 55626116

IUPACmethyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN2CCN(S(=O)(=O)N(C)C3CCCCC3)CC2)c1
InChIInChI=1S/C22H34N4O5S/c1-17-9-10-18(22(28)31-3)15-20(17)23-21(27)16-25-11-13-26(14-12-25)32(29,30)24(2)19-7-5-4-6-8-19/h9-10,15,19H,4-8,11-14,16H2,1-3H3,(H,23,27)
InChIKeyUBUMENUNKKSRQO-UHFFFAOYSA-N
MW466.60 g/mol
LogP1.85
Rot. Bonds7

About methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate (PubChem CID 55626116) has the molecular formula C22H34N4O5S and a molecular weight of 466.60 g/mol. Its IUPAC name is methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate
PubChem CID55626116
Molecular FormulaC22H34N4O5S
Molecular Weight466.60 g/mol
Exact Mass466.22
IUPAC Namemethyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN2CCN(S(=O)(=O)N(C)C3CCCCC3)CC2)c1
InChIInChI=1S/C22H34N4O5S/c1-17-9-10-18(22(28)31-3)15-20(17)23-21(27)16-25-11-13-26(14-12-25)32(29,30)24(2)19-7-5-4-6-8-19/h9-10,15,19H,4-8,11-14,16H2,1-3H3,(H,23,27)
InChIKeyUBUMENUNKKSRQO-UHFFFAOYSA-N
XLogP1.85
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylbenzoate
CID 51170598
2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 55626263
2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 46405623
methyl 4-[4-[cyclohexyl(methyl)sulfamoyl]piperazine-1-carbonyl]benzoate
CID 55599328
methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate
CID 166356105
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetamide
CID 55626213
methyl 3-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-methylbenzoate
CID 7920523
methyl 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-4-methylbenzoate
CID 8898920
methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
CID 7395646
2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(3-methylbutan-2-yl)acetamide
CID 86931069
methyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate
CID 51133517
2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 55625942

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate (CID 55626116) is methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CN2CCN(S(=O)(=O)N(C)C3CCCCC3)CC2)c1.
What is the InChIKey of methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate?
The InChIKey is UBUMENUNKKSRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5S/c1-17-9-10-18(22(28)31-3)15-20(17)23-21(27)16-25-11-13-26(14-12-25)32(29,30)24(2)19-7-5-4-6-8-19/h9-10,15,19H,4-8,11-14,16H2,1-3H3,(H,23,27).
What are the key properties of methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate has a molecular weight of 466.60 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 55626116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).