3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid

C16H21NO3S — CID 94804343

IUPAC3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H21NO3S/c18-15(17-8-3-1-2-4-9-17)12-21-11-13-6-5-7-14(10-13)16(19)20/h5-7,10H,1-4,8-9,11-12H2,(H,19,20)
InChIKeyPRZTUFMNPPKSCX-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.02
Rot. Bonds5

About 3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid

3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid (PubChem CID 94804343) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid
PubChem CID94804343
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H21NO3S/c18-15(17-8-3-1-2-4-9-17)12-21-11-13-6-5-7-14(10-13)16(19)20/h5-7,10H,1-4,8-9,11-12H2,(H,19,20)
InChIKeyPRZTUFMNPPKSCX-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81127577
2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 17309826
2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 113245348
azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone
CID 60667458
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214
3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804307
2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86891190
2-[(3-chlorophenyl)methylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791423
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-(cyclohexylsulfanylmethyl)benzoic acid
CID 28914135
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid (CID 94804343) is 3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSCC(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid?
The InChIKey is PRZTUFMNPPKSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-15(17-8-3-1-2-4-9-17)12-21-11-13-6-5-7-14(10-13)16(19)20/h5-7,10H,1-4,8-9,11-12H2,(H,19,20).
What are the key properties of 3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid?
3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid has a molecular weight of 307.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 94804343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).