[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate

C19H25N3O5S — CID 8565613

IUPAC[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate
SMILESCC1CCC(N(C)C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H25N3O5S/c1-14-3-7-16(8-4-14)22(2)18(23)13-27-19(24)12-21-28(25,26)17-9-5-15(11-20)6-10-17/h5-6,9-10,14,16,21H,3-4,7-8,12-13H2,1-2H3
InChIKeyYJXTUBBEXRUCSJ-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.42
Rot. Bonds7

About [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate

[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate (PubChem CID 8565613) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate
PubChem CID8565613
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate
SMILESCC1CCC(N(C)C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H25N3O5S/c1-14-3-7-16(8-4-14)22(2)18(23)13-27-19(24)12-21-28(25,26)17-9-5-15(11-20)6-10-17/h5-6,9-10,14,16,21H,3-4,7-8,12-13H2,1-2H3
InChIKeyYJXTUBBEXRUCSJ-UHFFFAOYSA-N
XLogP1.42
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
The IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate (CID 8565613) is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate is CC1CCC(N(C)C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
The InChIKey is YJXTUBBEXRUCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-14-3-7-16(8-4-14)22(2)18(23)13-27-19(24)12-21-28(25,26)17-9-5-15(11-20)6-10-17/h5-6,9-10,14,16,21H,3-4,7-8,12-13H2,1-2H3.
What are the key properties of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate has a molecular weight of 407.49 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate is sourced from PubChem (CID 8565613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).