4-(azocan-1-ylsulfonyl)benzoic acid

C14H19NO4S — CID 23604687

IUPAC4-(azocan-1-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C14H19NO4S/c16-14(17)12-6-8-13(9-7-12)20(18,19)15-10-4-2-1-3-5-11-15/h6-9H,1-5,10-11H2,(H,16,17)
InChIKeyPRAZUKCHFHAEJS-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.34
Rot. Bonds3

About 4-(azocan-1-ylsulfonyl)benzoic acid

4-(azocan-1-ylsulfonyl)benzoic acid (PubChem CID 23604687) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-(azocan-1-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-(azocan-1-ylsulfonyl)benzoic acid
PubChem CID23604687
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name4-(azocan-1-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C14H19NO4S/c16-14(17)12-6-8-13(9-7-12)20(18,19)15-10-4-2-1-3-5-11-15/h6-9H,1-5,10-11H2,(H,16,17)
InChIKeyPRAZUKCHFHAEJS-UHFFFAOYSA-N
XLogP2.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 106668323
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
4-(azepan-1-ylsulfonyl)-N',N'-dimethylbenzohydrazide
CID 9163758
3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229074

Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-ylsulfonyl)benzoic acid?
The IUPAC name of 4-(azocan-1-ylsulfonyl)benzoic acid (CID 23604687) is 4-(azocan-1-ylsulfonyl)benzoic acid.
What is the SMILES notation for 4-(azocan-1-ylsulfonyl)benzoic acid?
The canonical SMILES for 4-(azocan-1-ylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCCCCCC2)cc1.
What is the InChIKey of 4-(azocan-1-ylsulfonyl)benzoic acid?
The InChIKey is PRAZUKCHFHAEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c16-14(17)12-6-8-13(9-7-12)20(18,19)15-10-4-2-1-3-5-11-15/h6-9H,1-5,10-11H2,(H,16,17).
What are the key properties of 4-(azocan-1-ylsulfonyl)benzoic acid?
4-(azocan-1-ylsulfonyl)benzoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-ylsulfonyl)benzoic acid is sourced from PubChem (CID 23604687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).