1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid

C15H17NO4S2 — CID 132971543

IUPAC1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C15H17NO4S2/c1-15(14(17)18)6-8-16(9-7-15)22(19,20)13-10-21-12-5-3-2-4-11(12)13/h2-5,10H,6-9H2,1H3,(H,17,18)
InChIKeyXFDNPHVVZGWCJD-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.78
Rot. Bonds3

About 1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid

1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 132971543) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid
PubChem CID132971543
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Name1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C15H17NO4S2/c1-15(14(17)18)6-8-16(9-7-15)22(19,20)13-10-21-12-5-3-2-4-11(12)13/h2-5,10H,6-9H2,1H3,(H,17,18)
InChIKeyXFDNPHVVZGWCJD-UHFFFAOYSA-N
XLogP2.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 58245521
1-(2-methoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123808
1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123877
(2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 120968936
1-(5-chlorothiophen-2-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123700
1-(3-methoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 81264716
1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149607
(3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467290
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145484
2-(4,4-dimethylpiperidin-1-yl)sulfonylphenol
CID 81245578
1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145980
3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122071005

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid (CID 132971543) is 1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(S(=O)(=O)c2csc3ccccc23)CC1.
What is the InChIKey of 1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is XFDNPHVVZGWCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S2/c1-15(14(17)18)6-8-16(9-7-15)22(19,20)13-10-21-12-5-3-2-4-11(12)13/h2-5,10H,6-9H2,1H3,(H,17,18).
What are the key properties of 1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid?
1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 132971543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).