1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid

C18H17F2NO4S — CID 2564278

IUPAC1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H17F2NO4S/c19-15-7-6-14(12-16(15)20)26(24,25)21-10-8-18(9-11-21,17(22)23)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,22,23)
InChIKeyKMCJCHZAMGFUNL-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.77
Rot. Bonds4

About 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid

1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid (PubChem CID 2564278) has the molecular formula C18H17F2NO4S and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid
PubChem CID2564278
Molecular FormulaC18H17F2NO4S
Molecular Weight381.40 g/mol
Exact Mass381.08
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H17F2NO4S/c19-15-7-6-14(12-16(15)20)26(24,25)21-10-8-18(9-11-21,17(22)23)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,22,23)
InChIKeyKMCJCHZAMGFUNL-UHFFFAOYSA-N
XLogP2.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Phenyl-1-(p-tolylsulphonyl)piperidine-4-carboxylic acid
CID 98738
1-(Benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
CID 2555963
1-[(4-Chlorophenyl)sulfonyl]-4-phenyl-4-piperidinecarboxylic acid
CID 1242607
1-[(4-Bromophenyl)sulfonyl]-4-phenyl-4-piperidinecarboxylic acid
CID 1242611
1-[(3-Acetylphenyl)sulfonyl]-4-phenylpiperidine-4-carboxylic acid
CID 2564287
1-(3-Chlorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid
CID 8097106
2-[1,1-Dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-1lambda6,2-benzothiazin-4-yl]acetic acid
CID 57395821
[4-(1-Benzenesulfonyl-piperidin-4-yl)-6-fluoro-naphthalen-2-yl]-acetic acid
CID 71603975
2-[4-(Piperidine-1-sulfonyl)phenyl]acetic acid
CID 2389227
1-(Ethylsulfonyl)-4-phenylpiperidine-4-carboxylic acid
CID 4962899
4-{4-[4-(3,4-Difluorophenyl)piperidine-1-sulfonyl]phenyl}-4-oxobutanoic acid
CID 145886786
1-(((4-Methylphenyl)sulfinyl)oxy)-4-phenyl-4-piperidinecarboxylic acid
CID 229831

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid (CID 2564278) is 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid is O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is KMCJCHZAMGFUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4S/c19-15-7-6-14(12-16(15)20)26(24,25)21-10-8-18(9-11-21,17(22)23)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,22,23).
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 381.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 2564278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).