4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid

C15H16ClNO4S — CID 19856729

IUPAC4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(S(C)(=O)=O)=C(C)N1
InChIInChI=1S/C15H16ClNO4S/c1-8-12(15(18)19)13(10-5-4-6-11(16)7-10)14(9(2)17-8)22(3,20)21/h4-7,13,17H,1-3H3,(H,18,19)
InChIKeyLSOVVBJWQCMGNN-UHFFFAOYSA-N
MW341.82 g/mol
LogP2.66
Rot. Bonds3

About 4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid

4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19856729) has the molecular formula C15H16ClNO4S and a molecular weight of 341.82 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID19856729
Molecular FormulaC15H16ClNO4S
Molecular Weight341.82 g/mol
Exact Mass341.05
IUPAC Name4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(S(C)(=O)=O)=C(C)N1
InChIInChI=1S/C15H16ClNO4S/c1-8-12(15(18)19)13(10-5-4-6-11(16)7-10)14(9(2)17-8)22(3,20)21/h4-7,13,17H,1-3H3,(H,18,19)
InChIKeyLSOVVBJWQCMGNN-UHFFFAOYSA-N
XLogP2.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856712
4-(3-chlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 18318293
4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22250345
5-benzhydryloxycarbonyl-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 58913030
4-(3-chlorophenyl)-2,6-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 18318320
4-(3-chlorophenyl)-2,6-dimethyl-5-(3-phenylprop-2-ynoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 22949265
4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 174433478
4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 44543790
4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 139677595
4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid
CID 19856709
4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70156400
4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949276

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid (CID 19856729) is 4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(S(C)(=O)=O)=C(C)N1.
What is the InChIKey of 4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is LSOVVBJWQCMGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4S/c1-8-12(15(18)19)13(10-5-4-6-11(16)7-10)14(9(2)17-8)22(3,20)21/h4-7,13,17H,1-3H3,(H,18,19).
What are the key properties of 4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid?
4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 341.82 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19856729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).