3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride

C14H15BrClNO3S — CID 106173076

IUPAC3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride
SMILESO=C(NCCC1=CCCC1)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H15BrClNO3S/c15-12-7-11(8-13(9-12)21(16,19)20)14(18)17-6-5-10-3-1-2-4-10/h3,7-9H,1-2,4-6H2,(H,17,18)
InChIKeyIPSFNDFMAADNLF-UHFFFAOYSA-N
MW392.70 g/mol
LogP3.61
Rot. Bonds5

About 3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride

3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride (PubChem CID 106173076) has the molecular formula C14H15BrClNO3S and a molecular weight of 392.70 g/mol. Its IUPAC name is 3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride
PubChem CID106173076
Molecular FormulaC14H15BrClNO3S
Molecular Weight392.70 g/mol
Exact Mass390.96
IUPAC Name3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride
SMILESO=C(NCCC1=CCCC1)c1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H15BrClNO3S/c15-12-7-11(8-13(9-12)21(16,19)20)14(18)17-6-5-10-3-1-2-4-10/h3,7-9H,1-2,4-6H2,(H,17,18)
InChIKeyIPSFNDFMAADNLF-UHFFFAOYSA-N
XLogP3.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.70
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 106173095
3-amino-N-[2-(cyclopenten-1-yl)ethyl]-5-methylsulfonylbenzamide
CID 106163893
3-bromo-5-(2,2-dimethylpropylcarbamoyl)benzenesulfonyl chloride
CID 65371168
6-bromo-N-[2-(cyclopenten-1-yl)ethyl]pyridine-3-carboxamide
CID 103842426
N-[2-(cyclohexen-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18108486
N-[2-(cyclopenten-1-yl)ethyl]-4-sulfanylbenzamide
CID 114153830
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 30500581
3-N,5-N-bis[2-(cyclohexen-1-yl)ethyl]pyridine-3,5-dicarboxamide
CID 109103293
6-chloro-N-[2-(cyclopenten-1-yl)ethyl]pyridine-3-carboxamide
CID 103842424
3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide
CID 46652282
5-bromo-N-[2-(cyclopenten-1-yl)ethyl]thiophene-2-carboxamide
CID 103842230
N-[2-(cyclopenten-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 106175471

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride (CID 106173076) is 3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride is O=C(NCCC1=CCCC1)c1cc(Br)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride?
The InChIKey is IPSFNDFMAADNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO3S/c15-12-7-11(8-13(9-12)21(16,19)20)14(18)17-6-5-10-3-1-2-4-10/h3,7-9H,1-2,4-6H2,(H,17,18).
What are the key properties of 3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride?
3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride has a molecular weight of 392.70 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 106173076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).