1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid

C12H16ClNO4S2 — CID 103099706

IUPAC1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCCC(C)(C(=O)O)C2)sc1Cl
InChIInChI=1S/C12H16ClNO4S2/c1-8-6-9(19-10(8)13)20(17,18)14-5-3-4-12(2,7-14)11(15)16/h6H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyRGZAMWXGGSQULE-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.59
Rot. Bonds3

About 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid

1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid (PubChem CID 103099706) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid
PubChem CID103099706
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Name1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCCC(C)(C(=O)O)C2)sc1Cl
InChIInChI=1S/C12H16ClNO4S2/c1-8-6-9(19-10(8)13)20(17,18)14-5-3-4-12(2,7-14)11(15)16/h6H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyRGZAMWXGGSQULE-UHFFFAOYSA-N
XLogP2.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 80577462
3-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 63135547
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162654
3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,3-dimethylpiperidine
CID 79996215
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 136533171
1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane
CID 103100697
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-propylazetidin-3-ol
CID 103100234
1-(5-chlorothiophen-2-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123700
ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 103100561
[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
CID 103100198
1-[(3-methoxy-1,2-thiazol-4-yl)sulfonyl]-3-methylpiperidine-3-carboxylic acid
CID 167881269

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid (CID 103099706) is 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid is Cc1cc(S(=O)(=O)N2CCCC(C)(C(=O)O)C2)sc1Cl.
What is the InChIKey of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid?
The InChIKey is RGZAMWXGGSQULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-8-6-9(19-10(8)13)20(17,18)14-5-3-4-12(2,7-14)11(15)16/h6H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid?
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid has a molecular weight of 337.85 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 103099706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).