(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

C18H16ClF2NO4S — CID 26096661

IUPAC(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(Oc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H16ClF2NO4S/c19-14-3-1-2-4-17(14)26-18(23)12-7-9-22(10-8-12)27(24,25)13-5-6-15(20)16(21)11-13/h1-6,11-12H,7-10H2
InChIKeyXBMRJBUQCOSEIZ-UHFFFAOYSA-N
MW415.85 g/mol
LogP3.62
Rot. Bonds4

About (2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 26096661) has the molecular formula C18H16ClF2NO4S and a molecular weight of 415.85 g/mol. Its IUPAC name is (2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID26096661
Molecular FormulaC18H16ClF2NO4S
Molecular Weight415.85 g/mol
Exact Mass415.05
IUPAC Name(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(Oc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H16ClF2NO4S/c19-14-3-1-2-4-17(14)26-18(23)12-7-9-22(10-8-12)27(24,25)13-5-6-15(20)16(21)11-13/h1-6,11-12H,7-10H2
InChIKeyXBMRJBUQCOSEIZ-UHFFFAOYSA-N
XLogP3.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 78777102
(2,4-dichlorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 55412305
(2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 55335218
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 31657307
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55322343
(2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 8765614
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46793342
N-(4-anilinophenyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 46554409
N-(4-amino-3,5-dichlorophenyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 16577110
1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 34155150
methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 82845277
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46793341

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 26096661) is (2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is O=C(Oc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is XBMRJBUQCOSEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO4S/c19-14-3-1-2-4-17(14)26-18(23)12-7-9-22(10-8-12)27(24,25)13-5-6-15(20)16(21)11-13/h1-6,11-12H,7-10H2.
What are the key properties of (2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 415.85 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 26096661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).