[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate

C24H35NO5S — CID 36753714

IUPAC[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)OCC(=O)N(C)C3CCC(C)CC3)CCCC2)c1
InChIInChI=1S/C24H35NO5S/c1-17-8-11-20(12-9-17)25(4)22(26)16-30-23(27)24(13-5-6-14-24)31(28,29)21-15-18(2)7-10-19(21)3/h7,10,15,17,20H,5-6,8-9,11-14,16H2,1-4H3
InChIKeyZDHDEQLBAADVDS-UHFFFAOYSA-N
MW449.61 g/mol
LogP3.97
Rot. Bonds6

About [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate

[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate (PubChem CID 36753714) has the molecular formula C24H35NO5S and a molecular weight of 449.61 g/mol. Its IUPAC name is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate
PubChem CID36753714
Molecular FormulaC24H35NO5S
Molecular Weight449.61 g/mol
Exact Mass449.22
IUPAC Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)OCC(=O)N(C)C3CCC(C)CC3)CCCC2)c1
InChIInChI=1S/C24H35NO5S/c1-17-8-11-20(12-9-17)25(4)22(26)16-30-23(27)24(13-5-6-14-24)31(28,29)21-15-18(2)7-10-19(21)3/h7,10,15,17,20H,5-6,8-9,11-14,16H2,1-4H3
InChIKeyZDHDEQLBAADVDS-UHFFFAOYSA-N
XLogP3.97
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
The IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate (CID 36753714) is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate.
What is the SMILES notation for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
The canonical SMILES for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate is Cc1ccc(C)c(S(=O)(=O)C2(C(=O)OCC(=O)N(C)C3CCC(C)CC3)CCCC2)c1.
What is the InChIKey of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
The InChIKey is ZDHDEQLBAADVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5S/c1-17-8-11-20(12-9-17)25(4)22(26)16-30-23(27)24(13-5-6-14-24)31(28,29)21-15-18(2)7-10-19(21)3/h7,10,15,17,20H,5-6,8-9,11-14,16H2,1-4H3.
What are the key properties of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate has a molecular weight of 449.61 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate is sourced from PubChem (CID 36753714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).