3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid

C18H18BrNO5S — CID 50894770

IUPAC3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid
SMILESC=CCOc1cccc(N(CCC(=O)O)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H18BrNO5S/c1-2-12-25-16-5-3-4-15(13-16)20(11-10-18(21)22)26(23,24)17-8-6-14(19)7-9-17/h2-9,13H,1,10-12H2,(H,21,22)
InChIKeyHIZDLQKMCDKXJQ-UHFFFAOYSA-N
MW440.32 g/mol
LogP3.68
Rot. Bonds9

About 3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid

3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid (PubChem CID 50894770) has the molecular formula C18H18BrNO5S and a molecular weight of 440.32 g/mol. Its IUPAC name is 3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid
PubChem CID50894770
Molecular FormulaC18H18BrNO5S
Molecular Weight440.32 g/mol
Exact Mass439.01
IUPAC Name3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid
SMILESC=CCOc1cccc(N(CCC(=O)O)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H18BrNO5S/c1-2-12-25-16-5-3-4-15(13-16)20(11-10-18(21)22)26(23,24)17-8-6-14(19)7-9-17/h2-9,13H,1,10-12H2,(H,21,22)
InChIKeyHIZDLQKMCDKXJQ-UHFFFAOYSA-N
XLogP3.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid
CID 50894797
methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894425
2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride
CID 50894360
2-(N-(4-fluorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
CID 50894708
4-fluoro-N-(2-hydrazinyl-2-oxoethyl)-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
CID 50894740
2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid
CID 50894463
3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid
CID 50892425
2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
CID 50894530
2-(N-(4-bromophenyl)sulfonyl-3-methoxyanilino)acetamide
CID 50891585
4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid
CID 50891498
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-(3-prop-2-enoxyphenyl)acetamide
CID 30275896
3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid
CID 50893880

Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid?
The IUPAC name of 3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid (CID 50894770) is 3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid.
What is the SMILES notation for 3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid?
The canonical SMILES for 3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid is C=CCOc1cccc(N(CCC(=O)O)S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid?
The InChIKey is HIZDLQKMCDKXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5S/c1-2-12-25-16-5-3-4-15(13-16)20(11-10-18(21)22)26(23,24)17-8-6-14(19)7-9-17/h2-9,13H,1,10-12H2,(H,21,22).
What are the key properties of 3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid?
3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid has a molecular weight of 440.32 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid is sourced from PubChem (CID 50894770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).