3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid

C15H21NO4S — CID 2554519

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H21NO4S/c17-15(18)10-7-13-5-8-14(9-6-13)21(19,20)16-11-3-1-2-4-12-16/h5-6,8-9H,1-4,7,10-12H2,(H,17,18)
InChIKeyXSYFXXZHIBXOBW-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.27
Rot. Bonds5

About 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid

3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid (PubChem CID 2554519) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid
PubChem CID2554519
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H21NO4S/c17-15(18)10-7-13-5-8-14(9-6-13)21(19,20)16-11-3-1-2-4-12-16/h5-6,8-9H,1-4,7,10-12H2,(H,17,18)
InChIKeyXSYFXXZHIBXOBW-UHFFFAOYSA-N
XLogP2.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid (CID 2554519) is 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid?
The InChIKey is XSYFXXZHIBXOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c17-15(18)10-7-13-5-8-14(9-6-13)21(19,20)16-11-3-1-2-4-12-16/h5-6,8-9H,1-4,7,10-12H2,(H,17,18).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid?
3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoic acid is sourced from PubChem (CID 2554519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).