2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid

C15H18BrNO3S — CID 115382038

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCC(=O)N1CCCCCC1
InChIInChI=1S/C15H18BrNO3S/c16-11-5-6-12(15(19)20)13(9-11)21-10-14(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,19,20)
InChIKeyAHYLGLRKANODFV-UHFFFAOYSA-N
MW372.28 g/mol
LogP3.64
Rot. Bonds4

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid (PubChem CID 115382038) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid
PubChem CID115382038
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCC(=O)N1CCCCCC1
InChIInChI=1S/C15H18BrNO3S/c16-11-5-6-12(15(19)20)13(9-11)21-10-14(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,19,20)
InChIKeyAHYLGLRKANODFV-UHFFFAOYSA-N
XLogP3.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100
5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile
CID 114235947
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43351408
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
CID 115382458
1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 43239598
(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120263
1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 79520324
4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43242305
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid (CID 115382038) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid is O=C(O)c1ccc(Br)cc1SCC(=O)N1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid?
The InChIKey is AHYLGLRKANODFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c16-11-5-6-12(15(19)20)13(9-11)21-10-14(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,19,20).
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid has a molecular weight of 372.28 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid is sourced from PubChem (CID 115382038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).