1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid

C11H20N2O4S2 — CID 61419208

IUPAC1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)N2CCCSCC2)C1
InChIInChI=1S/C11H20N2O4S2/c14-11(15)10-3-1-4-13(9-10)19(16,17)12-5-2-7-18-8-6-12/h10H,1-9H2,(H,14,15)
InChIKeyZOIDVHPGZKRQMK-UHFFFAOYSA-N
MW308.43 g/mol
LogP0.47
Rot. Bonds3

About 1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid

1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid (PubChem CID 61419208) has the molecular formula C11H20N2O4S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid
PubChem CID61419208
Molecular FormulaC11H20N2O4S2
Molecular Weight308.43 g/mol
Exact Mass308.09
IUPAC Name1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)N2CCCSCC2)C1
InChIInChI=1S/C11H20N2O4S2/c14-11(15)10-3-1-4-13(9-10)19(16,17)12-5-2-7-18-8-6-12/h10H,1-9H2,(H,14,15)
InChIKeyZOIDVHPGZKRQMK-UHFFFAOYSA-N
XLogP0.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylic acid
CID 28784068
1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid
CID 172500690
1-(3,4-dihydroxypyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 106668312
1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 62936890
1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)piperidine-3-carboxylic acid
CID 66392901
1-(3-aminopiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 61403844
1-[4-(hydroxymethyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid
CID 60858591
1-(4-propan-2-ylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 103494329
1-(3-carbamoylpiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid
CID 60857580
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)piperidine-3-carboxylic acid
CID 60950372
(3R)-1-[(3R)-3-methylpiperidin-1-yl]sulfonylpyrrolidine-3-carboxylic acid
CID 129410180
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid
CID 114797288

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid (CID 61419208) is 1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)N2CCCSCC2)C1.
What is the InChIKey of 1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid?
The InChIKey is ZOIDVHPGZKRQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S2/c14-11(15)10-3-1-4-13(9-10)19(16,17)12-5-2-7-18-8-6-12/h10H,1-9H2,(H,14,15).
What are the key properties of 1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid?
1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid has a molecular weight of 308.43 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 61419208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).