1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid

C15H20N2O4S — CID 166293350

IUPAC1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC=CCC2C(=O)O)cc1N(C)C
InChIInChI=1S/C15H20N2O4S/c1-11-7-8-12(10-14(11)16(2)3)22(20,21)17-9-5-4-6-13(17)15(18)19/h4-5,7-8,10,13H,6,9H2,1-3H3,(H,18,19)
InChIKeyVBOZULRJYJMOHW-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.46
Rot. Bonds4

About 1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid

1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid (PubChem CID 166293350) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
PubChem CID166293350
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC=CCC2C(=O)O)cc1N(C)C
InChIInChI=1S/C15H20N2O4S/c1-11-7-8-12(10-14(11)16(2)3)22(20,21)17-9-5-4-6-13(17)15(18)19/h4-5,7-8,10,13H,6,9H2,1-3H3,(H,18,19)
InChIKeyVBOZULRJYJMOHW-UHFFFAOYSA-N
XLogP1.46
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105070
1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 166293375
5-[2-(aminomethyl)piperidin-1-yl]sulfonyl-N,N,2-trimethylaniline;hydrochloride
CID 119969443
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N,2-trimethylaniline
CID 119965411
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N,2-trimethylaniline;hydrochloride
CID 119965410
(2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 98817856
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
ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 140882354
N,N,2-trimethyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylaniline;hydrochloride
CID 119978372
1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120714488
5-(2,2-dimethylmorpholin-4-yl)sulfonyl-N,N,2-trimethylaniline
CID 71921344

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid (CID 166293350) is 1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CC=CCC2C(=O)O)cc1N(C)C.
What is the InChIKey of 1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The InChIKey is VBOZULRJYJMOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-11-7-8-12(10-14(11)16(2)3)22(20,21)17-9-5-4-6-13(17)15(18)19/h4-5,7-8,10,13H,6,9H2,1-3H3,(H,18,19).
What are the key properties of 1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid has a molecular weight of 324.40 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid is sourced from PubChem (CID 166293350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).