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

C23H34N2O5S — CID 24686114

IUPAC[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OC(C)C(=O)N(C)C3CCCCC3)cc2)CC1
InChIInChI=1S/C23H34N2O5S/c1-17-13-15-25(16-14-17)31(28,29)21-11-9-19(10-12-21)23(27)30-18(2)22(26)24(3)20-7-5-4-6-8-20/h9-12,17-18,20H,4-8,13-16H2,1-3H3
InChIKeyVVMSOMMBXXBUBU-UHFFFAOYSA-N
MW450.60 g/mol
LogP3.44
Rot. Bonds6

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

[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 24686114) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID24686114
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Name[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OC(C)C(=O)N(C)C3CCCCC3)cc2)CC1
InChIInChI=1S/C23H34N2O5S/c1-17-13-15-25(16-14-17)31(28,29)21-11-9-19(10-12-21)23(27)30-18(2)22(26)24(3)20-7-5-4-6-8-20/h9-12,17-18,20H,4-8,13-16H2,1-3H3
InChIKeyVVMSOMMBXXBUBU-UHFFFAOYSA-N
XLogP3.44
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 24686114) is [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCN(S(=O)(=O)c2ccc(C(=O)OC(C)C(=O)N(C)C3CCCCC3)cc2)CC1.
What is the InChIKey of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is VVMSOMMBXXBUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-17-13-15-25(16-14-17)31(28,29)21-11-9-19(10-12-21)23(27)30-18(2)22(26)24(3)20-7-5-4-6-8-20/h9-12,17-18,20H,4-8,13-16H2,1-3H3.
What are the key properties of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 450.60 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 24686114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).