2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid

C11H11BrClNO4S — CID 106605598

IUPAC2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid
SMILESC=CCC(NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C11H11BrClNO4S/c1-2-3-10(11(15)16)14-19(17,18)7-4-5-9(13)8(12)6-7/h2,4-6,10,14H,1,3H2,(H,15,16)
InChIKeyKITICZLPYXETGL-UHFFFAOYSA-N
MW368.64 g/mol
LogP2.41
Rot. Bonds6

About 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid

2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid (PubChem CID 106605598) has the molecular formula C11H11BrClNO4S and a molecular weight of 368.64 g/mol. Its IUPAC name is 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid
PubChem CID106605598
Molecular FormulaC11H11BrClNO4S
Molecular Weight368.64 g/mol
Exact Mass366.93
IUPAC Name2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid
SMILESC=CCC(NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C11H11BrClNO4S/c1-2-3-10(11(15)16)14-19(17,18)7-4-5-9(13)8(12)6-7/h2,4-6,10,14H,1,3H2,(H,15,16)
InChIKeyKITICZLPYXETGL-UHFFFAOYSA-N
XLogP2.41
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.64
LogP ≤ 52.41
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

(2R)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoic acid
CID 106605478
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid
CID 106605240
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
CID 106605388
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 106605293
(2R)-5-amino-2-[(3,4-dichlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 104935542
3-bromo-4-chloro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 106546351
3-bromo-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 106545028
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
CID 106605107
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43091688
2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid
CID 83230793
2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid
CID 146127888

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid?
The IUPAC name of 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid (CID 106605598) is 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid.
What is the SMILES notation for 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid?
The canonical SMILES for 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid is C=CCC(NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid?
The InChIKey is KITICZLPYXETGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO4S/c1-2-3-10(11(15)16)14-19(17,18)7-4-5-9(13)8(12)6-7/h2,4-6,10,14H,1,3H2,(H,15,16).
What are the key properties of 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid?
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid has a molecular weight of 368.64 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid is sourced from PubChem (CID 106605598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).