methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate

C20H26ClFN2O5S — CID 30373135

IUPACmethyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CCCCC1
InChIInChI=1S/C20H26ClFN2O5S/c1-29-19(26)20(9-3-2-4-10-20)23-18(25)14-7-11-24(12-8-14)30(27,28)15-5-6-17(22)16(21)13-15/h5-6,13-14H,2-4,7-12H2,1H3,(H,23,25)
InChIKeyMALWUOOFMUREHQ-UHFFFAOYSA-N
MW460.96 g/mol
LogP2.87
Rot. Bonds5

About methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate

methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 30373135) has the molecular formula C20H26ClFN2O5S and a molecular weight of 460.96 g/mol. Its IUPAC name is methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID30373135
Molecular FormulaC20H26ClFN2O5S
Molecular Weight460.96 g/mol
Exact Mass460.12
IUPAC Namemethyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CCCCC1
InChIInChI=1S/C20H26ClFN2O5S/c1-29-19(26)20(9-3-2-4-10-20)23-18(25)14-7-11-24(12-8-14)30(27,28)15-5-6-17(22)16(21)13-15/h5-6,13-14H,2-4,7-12H2,1H3,(H,23,25)
InChIKeyMALWUOOFMUREHQ-UHFFFAOYSA-N
XLogP2.87
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate
CID 55561235
ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 47029743
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 39752606
N-(3-acetylphenyl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 39752679
N-(3-chloro-4-fluorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 4016678
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
1-(4-chlorophenyl)sulfonyl-N-methoxypiperidine-4-carboxamide
CID 27745097
1-(3-chloro-4-fluorophenyl)sulfonyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 55977883
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55363627
1-(4-acetylphenyl)sulfonyl-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
CID 26695995
1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
CID 55794486

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate (CID 30373135) is methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CCCCC1.
What is the InChIKey of methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is MALWUOOFMUREHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN2O5S/c1-29-19(26)20(9-3-2-4-10-20)23-18(25)14-7-11-24(12-8-14)30(27,28)15-5-6-17(22)16(21)13-15/h5-6,13-14H,2-4,7-12H2,1H3,(H,23,25).
What are the key properties of methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 460.96 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 30373135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).