1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid

C12H22N2O4S — CID 4641054

IUPAC1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C12H22N2O4S/c15-12(16)11-5-9-14(10-6-11)19(17,18)13-7-3-1-2-4-8-13/h11H,1-10H2,(H,15,16)
InChIKeyRNTGWPIVVGQTMR-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.90
Rot. Bonds3

About 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid

1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 4641054) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid
PubChem CID4641054
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C12H22N2O4S/c15-12(16)11-5-9-14(10-6-11)19(17,18)13-7-3-1-2-4-8-13/h11H,1-10H2,(H,15,16)
InChIKeyRNTGWPIVVGQTMR-UHFFFAOYSA-N
XLogP0.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid (CID 4641054) is 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is RNTGWPIVVGQTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c15-12(16)11-5-9-14(10-6-11)19(17,18)13-7-3-1-2-4-8-13/h11H,1-10H2,(H,15,16).
What are the key properties of 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid?
1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 290.38 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 4641054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).