4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid

C14H16BrNO4S — CID 115382047

IUPAC4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid
SMILESO=C(CSc1cc(Br)ccc1C(=O)O)NCC1CCCO1
InChIInChI=1S/C14H16BrNO4S/c15-9-3-4-11(14(18)19)12(6-9)21-8-13(17)16-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8H2,(H,16,17)(H,18,19)
InChIKeyKJECTBAXHSTCDG-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.53
Rot. Bonds6

About 4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid

4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid (PubChem CID 115382047) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is 4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid
PubChem CID115382047
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid
SMILESO=C(CSc1cc(Br)ccc1C(=O)O)NCC1CCCO1
InChIInChI=1S/C14H16BrNO4S/c15-9-3-4-11(14(18)19)12(6-9)21-8-13(17)16-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8H2,(H,16,17)(H,18,19)
InChIKeyKJECTBAXHSTCDG-UHFFFAOYSA-N
XLogP2.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 34749040
4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159009
5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 24892569
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2978035
2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
CID 82124945
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate
CID 8022131
4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495939
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2341663
2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46616572
2-(4-methylquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 934223
2-(4-methylquinazolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 934221
2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxan-2-yl]methyl]acetamide
CID 94201113

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid?
The IUPAC name of 4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid (CID 115382047) is 4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid is O=C(CSc1cc(Br)ccc1C(=O)O)NCC1CCCO1.
What is the InChIKey of 4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid?
The InChIKey is KJECTBAXHSTCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c15-9-3-4-11(14(18)19)12(6-9)21-8-13(17)16-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8H2,(H,16,17)(H,18,19).
What are the key properties of 4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid?
4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid has a molecular weight of 374.26 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid is sourced from PubChem (CID 115382047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).