4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid

C14H16BrNO4S — CID 106168036

IUPAC4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NCCC2=CCCC2)c1
InChIInChI=1S/C14H16BrNO4S/c15-12-6-5-11(14(17)18)9-13(12)21(19,20)16-8-7-10-3-1-2-4-10/h3,5-6,9,16H,1-2,4,7-8H2,(H,17,18)
InChIKeyLWAGJRDSZPPRKK-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.93
Rot. Bonds6

About 4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid

4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid (PubChem CID 106168036) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is 4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid
PubChem CID106168036
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NCCC2=CCCC2)c1
InChIInChI=1S/C14H16BrNO4S/c15-12-6-5-11(14(17)18)9-13(12)21(19,20)16-8-7-10-3-1-2-4-10/h3,5-6,9,16H,1-2,4,7-8H2,(H,17,18)
InChIKeyLWAGJRDSZPPRKK-UHFFFAOYSA-N
XLogP2.93
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99978619
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid
CID 99978499
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid
CID 99978528
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid
CID 43091539
3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 114009477
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978536
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-3-fluorobenzenesulfonamide
CID 103844649
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 30500581
3-bromo-4-chloro-N-[2-(cyclopenten-1-yl)ethyl]benzenesulfonamide
CID 106174188
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
3-[2-(cyclopenten-1-yl)ethylamino]benzoic acid
CID 106178566

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid (CID 106168036) is 4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid is O=C(O)c1ccc(Br)c(S(=O)(=O)NCCC2=CCCC2)c1.
What is the InChIKey of 4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid?
The InChIKey is LWAGJRDSZPPRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c15-12-6-5-11(14(17)18)9-13(12)21(19,20)16-8-7-10-3-1-2-4-10/h3,5-6,9,16H,1-2,4,7-8H2,(H,17,18).
What are the key properties of 4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid?
4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid has a molecular weight of 374.26 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 106168036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).