[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C22H31FN2O5S — CID 24979826

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC1CCCCC1C
InChIInChI=1S/C22H31FN2O5S/c1-15-5-3-4-6-20(15)24-21(26)16(2)30-22(27)17-11-13-25(14-12-17)31(28,29)19-9-7-18(23)8-10-19/h7-10,15-17,20H,3-6,11-14H2,1-2H3,(H,24,26)
InChIKeyMFNGCEZEFBZCAE-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.85
Rot. Bonds6

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24979826) has the molecular formula C22H31FN2O5S and a molecular weight of 454.56 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24979826
Molecular FormulaC22H31FN2O5S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC1CCCCC1C
InChIInChI=1S/C22H31FN2O5S/c1-15-5-3-4-6-20(15)24-21(26)16(2)30-22(27)17-11-13-25(14-12-17)31(28,29)19-9-7-18(23)8-10-19/h7-10,15-17,20H,3-6,11-14H2,1-2H3,(H,24,26)
InChIKeyMFNGCEZEFBZCAE-UHFFFAOYSA-N
XLogP2.85
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.85
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] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 24979826) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is CC(OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is MFNGCEZEFBZCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O5S/c1-15-5-3-4-6-20(15)24-21(26)16(2)30-22(27)17-11-13-25(14-12-17)31(28,29)19-9-7-18(23)8-10-19/h7-10,15-17,20H,3-6,11-14H2,1-2H3,(H,24,26).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 454.56 g/mol, XLogP of 2.85, 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] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24979826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).