(2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid

C15H21FN2O4S — CID 98817856

IUPAC(2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](N(C)C)C[C@H]2C(=O)O)cc1F
InChIInChI=1S/C15H21FN2O4S/c1-10-4-5-12(9-13(10)16)23(21,22)18-7-6-11(17(2)3)8-14(18)15(19)20/h4-5,9,11,14H,6-8H2,1-3H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyCKRKNHIBJXMXKS-FZMZJTMJSA-N
MW344.41 g/mol
LogP1.30
Rot. Bonds4

About (2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid

(2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 98817856) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is (2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID98817856
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name(2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](N(C)C)C[C@H]2C(=O)O)cc1F
InChIInChI=1S/C15H21FN2O4S/c1-10-4-5-12(9-13(10)16)23(21,22)18-7-6-11(17(2)3)8-14(18)15(19)20/h4-5,9,11,14H,6-8H2,1-3H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyCKRKNHIBJXMXKS-FZMZJTMJSA-N
XLogP1.30
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 131650910
(2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712338
1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43235907
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902
1-(4-fluoro-3-methylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 110868573
(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291700
1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 106605662
1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 107649963
1-(3-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43241328
1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
CID 134070265
8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61236109

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid (CID 98817856) is (2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CC[C@H](N(C)C)C[C@H]2C(=O)O)cc1F.
What is the InChIKey of (2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is CKRKNHIBJXMXKS-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-10-4-5-12(9-13(10)16)23(21,22)18-7-6-11(17(2)3)8-14(18)15(19)20/h4-5,9,11,14H,6-8H2,1-3H3,(H,19,20)/t11-,14-/m0/s1.
What are the key properties of (2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
(2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 98817856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).