2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide

C14H16BrNOS — CID 106173273

IUPAC2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide
SMILESO=C(NCCC1=CCCC1)c1cc(S)ccc1Br
InChIInChI=1S/C14H16BrNOS/c15-13-6-5-11(18)9-12(13)14(17)16-8-7-10-3-1-2-4-10/h3,5-6,9,18H,1-2,4,7-8H2,(H,16,17)
InChIKeyXZAVOHFUKLFGRC-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.97
Rot. Bonds4

About 2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide

2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide (PubChem CID 106173273) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide
PubChem CID106173273
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide
SMILESO=C(NCCC1=CCCC1)c1cc(S)ccc1Br
InChIInChI=1S/C14H16BrNOS/c15-13-6-5-11(18)9-12(13)14(17)16-8-7-10-3-1-2-4-10/h3,5-6,9,18H,1-2,4,7-8H2,(H,16,17)
InChIKeyXZAVOHFUKLFGRC-UHFFFAOYSA-N
XLogP3.97
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide
CID 114153831
N-[2-(cyclopenten-1-yl)ethyl]-4-sulfanylbenzamide
CID 114153830
3-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-methylbenzamide
CID 113330021
N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide
CID 107023003
2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide
CID 107027224
2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide
CID 107036030
N-[2-(cyclopenten-1-yl)ethyl]-2-hydroxy-5-iodobenzamide
CID 114153815
5-bromo-N-[2-(cyclopenten-1-yl)ethyl]thiophene-2-carboxamide
CID 103842230
2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107034736
2-bromo-3-cyano-N-[2-(cyclopenten-1-yl)ethyl]benzamide
CID 126454615
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 30500581
2,4-dichloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835962

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide (CID 106173273) is 2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide is O=C(NCCC1=CCCC1)c1cc(S)ccc1Br.
What is the InChIKey of 2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide?
The InChIKey is XZAVOHFUKLFGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c15-13-6-5-11(18)9-12(13)14(17)16-8-7-10-3-1-2-4-10/h3,5-6,9,18H,1-2,4,7-8H2,(H,16,17).
What are the key properties of 2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide?
2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide has a molecular weight of 326.26 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide is sourced from PubChem (CID 106173273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).