1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

C15H21NO7S2 — CID 122104583

IUPAC1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C15H21NO7S2/c1-10-4-5-11(15(17)18)9-16(10)25(21,22)14-8-12(24(3,19)20)6-7-13(14)23-2/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyPNWQPBWEYAAEDF-UHFFFAOYSA-N
MW391.47 g/mol
LogP0.97
Rot. Bonds5

About 1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (PubChem CID 122104583) has the molecular formula C15H21NO7S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
PubChem CID122104583
Molecular FormulaC15H21NO7S2
Molecular Weight391.47 g/mol
Exact Mass391.08
IUPAC Name1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C15H21NO7S2/c1-10-4-5-11(15(17)18)9-16(10)25(21,22)14-8-12(24(3,19)20)6-7-13(14)23-2/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyPNWQPBWEYAAEDF-UHFFFAOYSA-N
XLogP0.97
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104307
1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083252
(3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 166290698
6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122083292
6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104625
1-(5-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104589
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083322
1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104267
1-(2-chloro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104414
1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083324
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083255
1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104511

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (CID 122104583) is 1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is COc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CC(C(=O)O)CCC1C.
What is the InChIKey of 1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The InChIKey is PNWQPBWEYAAEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO7S2/c1-10-4-5-11(15(17)18)9-16(10)25(21,22)14-8-12(24(3,19)20)6-7-13(14)23-2/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).