[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate

C22H32N2O5S — CID 24817955

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)NC1CCCCC1C
InChIInChI=1S/C22H32N2O5S/c1-16-9-4-5-12-20(16)23-21(25)17(2)29-22(26)18-10-8-11-19(15-18)30(27,28)24-13-6-3-7-14-24/h8,10-11,15-17,20H,3-7,9,12-14H2,1-2H3,(H,23,25)
InChIKeyBSXMSEUOSYFYEU-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.10
Rot. Bonds6

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 24817955) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID24817955
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)NC1CCCCC1C
InChIInChI=1S/C22H32N2O5S/c1-16-9-4-5-12-20(16)23-21(25)17(2)29-22(26)18-10-8-11-19(15-18)30(27,28)24-13-6-3-7-14-24/h8,10-11,15-17,20H,3-7,9,12-14H2,1-2H3,(H,23,25)
InChIKeyBSXMSEUOSYFYEU-UHFFFAOYSA-N
XLogP3.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.10
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] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate (CID 24817955) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is BSXMSEUOSYFYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-16-9-4-5-12-20(16)23-21(25)17(2)29-22(26)18-10-8-11-19(15-18)30(27,28)24-13-6-3-7-14-24/h8,10-11,15-17,20H,3-7,9,12-14H2,1-2H3,(H,23,25).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 436.57 g/mol, XLogP of 3.10, 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] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 24817955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).