[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C23H34N2O5S — CID 24817958

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OC(C)C(=O)NC3CCCCC3C)cc2)CC1
InChIInChI=1S/C23H34N2O5S/c1-16-12-14-25(15-13-16)31(28,29)20-10-8-19(9-11-20)23(27)30-18(3)22(26)24-21-7-5-4-6-17(21)2/h8-11,16-18,21H,4-7,12-15H2,1-3H3,(H,24,26)
InChIKeyARCAKEPIBTVJRY-UHFFFAOYSA-N
MW450.60 g/mol
LogP3.35
Rot. Bonds6

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 24817958) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID24817958
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OC(C)C(=O)NC3CCCCC3C)cc2)CC1
InChIInChI=1S/C23H34N2O5S/c1-16-12-14-25(15-13-16)31(28,29)20-10-8-19(9-11-20)23(27)30-18(3)22(26)24-21-7-5-4-6-17(21)2/h8-11,16-18,21H,4-7,12-15H2,1-3H3,(H,24,26)
InChIKeyARCAKEPIBTVJRY-UHFFFAOYSA-N
XLogP3.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 24817958) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCN(S(=O)(=O)c2ccc(C(=O)OC(C)C(=O)NC3CCCCC3C)cc2)CC1.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is ARCAKEPIBTVJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-16-12-14-25(15-13-16)31(28,29)20-10-8-19(9-11-20)23(27)30-18(3)22(26)24-21-7-5-4-6-17(21)2/h8-11,16-18,21H,4-7,12-15H2,1-3H3,(H,24,26).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 450.60 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 24817958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).