[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate

C21H26Cl2N2O6S — CID 4841395

IUPAC[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)NC(=O)C1CCCCC1
InChIInChI=1S/C21H26Cl2N2O6S/c22-16-7-4-8-17(23)19(16)32(29,30)25-11-9-15(10-12-25)21(28)31-13-18(26)24-20(27)14-5-2-1-3-6-14/h4,7-8,14-15H,1-3,5-6,9-13H2,(H,24,26,27)
InChIKeyHDUSWKMEHIFIKB-UHFFFAOYSA-N
MW505.42 g/mol
LogP3.16
Rot. Bonds6

About [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate

[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 4841395) has the molecular formula C21H26Cl2N2O6S and a molecular weight of 505.42 g/mol. Its IUPAC name is [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID4841395
Molecular FormulaC21H26Cl2N2O6S
Molecular Weight505.42 g/mol
Exact Mass504.09
IUPAC Name[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)NC(=O)C1CCCCC1
InChIInChI=1S/C21H26Cl2N2O6S/c22-16-7-4-8-17(23)19(16)32(29,30)25-11-9-15(10-12-25)21(28)31-13-18(26)24-20(27)14-5-2-1-3-6-14/h4,7-8,14-15H,1-3,5-6,9-13H2,(H,24,26,27)
InChIKeyHDUSWKMEHIFIKB-UHFFFAOYSA-N
XLogP3.16
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 4844092
[2-(carbamoylamino)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18285375
1-(2,6-dichlorophenyl)sulfonyl-N-ethylpiperidine-4-carboxamide
CID 40630200
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] cyclohexanecarboxylate
CID 4036102
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2482379
[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 7898414
N-(3-carbamoyl-4-chlorophenyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 46570709
[2-(2-chloroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495206
[2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 8019688
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 42979409
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclohexanecarboxylate
CID 9016889
N-(2-aminoethyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 119971159

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate (CID 4841395) is [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)NC(=O)C1CCCCC1.
What is the InChIKey of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is HDUSWKMEHIFIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O6S/c22-16-7-4-8-17(23)19(16)32(29,30)25-11-9-15(10-12-25)21(28)31-13-18(26)24-20(27)14-5-2-1-3-6-14/h4,7-8,14-15H,1-3,5-6,9-13H2,(H,24,26,27).
What are the key properties of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 505.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4841395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).