(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide

C24H22BrFN4O3S — CID 142012304

IUPAC(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide
SMILES[H]/N=C(\N)c1cccc(/C(CC)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Br)c1
InChIInChI=1S/C24H22BrFN4O3S/c1-2-17(14-6-5-7-16(12-14)23(27)28)22(26)24(31)30-20-11-10-15(13-19(20)25)18-8-3-4-9-21(18)34(29,32)33/h3-13H,2H2,1H3,(H3,27,28)(H,30,31)(H2,29,32,33)/b22-17+
InChIKeySNFWVBNCXRSVPQ-OQKWZONESA-N
MW545.43 g/mol
LogP4.78
Rot. Bonds7

About (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide

(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide (PubChem CID 142012304) has the molecular formula C24H22BrFN4O3S and a molecular weight of 545.43 g/mol. Its IUPAC name is (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide
PubChem CID142012304
Molecular FormulaC24H22BrFN4O3S
Molecular Weight545.43 g/mol
Exact Mass544.06
IUPAC Name(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide
SMILES[H]/N=C(\N)c1cccc(/C(CC)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Br)c1
InChIInChI=1S/C24H22BrFN4O3S/c1-2-17(14-6-5-7-16(12-14)23(27)28)22(26)24(31)30-20-11-10-15(13-19(20)25)18-8-3-4-9-21(18)34(29,32)33/h3-13H,2H2,1H3,(H3,27,28)(H,30,31)(H2,29,32,33)/b22-17+
InChIKeySNFWVBNCXRSVPQ-OQKWZONESA-N
XLogP4.78
TPSA139.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.43
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
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methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate
CID 11754992
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
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[(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium
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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide?
The IUPAC name of (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide (CID 142012304) is (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide.
What is the SMILES notation for (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide?
The canonical SMILES for (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide is [H]/N=C(\N)c1cccc(/C(CC)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Br)c1.
What is the InChIKey of (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide?
The InChIKey is SNFWVBNCXRSVPQ-OQKWZONESA-N. The full InChI is InChI=1S/C24H22BrFN4O3S/c1-2-17(14-6-5-7-16(12-14)23(27)28)22(26)24(31)30-20-11-10-15(13-19(20)25)18-8-3-4-9-21(18)34(29,32)33/h3-13H,2H2,1H3,(H3,27,28)(H,30,31)(H2,29,32,33)/b22-17+.
What are the key properties of (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide?
(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide has a molecular weight of 545.43 g/mol, XLogP of 4.78, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide is sourced from PubChem (CID 142012304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).