(E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide

C21H22BrFN2O3S — CID 60611760

IUPAC(E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCN(Cc1cc(Br)ccc1F)C(=O)/C=C/c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H22BrFN2O3S/c1-4-13-25(15-17-14-18(22)8-11-20(17)23)21(26)12-7-16-5-9-19(10-6-16)29(27,28)24(2)3/h4-12,14H,1,13,15H2,2-3H3/b12-7+
InChIKeyAUFKLHBWVOPJRC-KPKJPENVSA-N
MW481.39 g/mol
LogP4.07
Rot. Bonds8

About (E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide

(E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide (PubChem CID 60611760) has the molecular formula C21H22BrFN2O3S and a molecular weight of 481.39 g/mol. Its IUPAC name is (E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
PubChem CID60611760
Molecular FormulaC21H22BrFN2O3S
Molecular Weight481.39 g/mol
Exact Mass480.05
IUPAC Name(E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCN(Cc1cc(Br)ccc1F)C(=O)/C=C/c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H22BrFN2O3S/c1-4-13-25(15-17-14-18(22)8-11-20(17)23)21(26)12-7-16-5-9-19(10-6-16)29(27,28)24(2)3/h4-12,14H,1,13,15H2,2-3H3/b12-7+
InChIKeyAUFKLHBWVOPJRC-KPKJPENVSA-N
XLogP4.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 76879026
3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide
CID 55919861
N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide
CID 56552612
N-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide
CID 98883480
(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
CID 120629500
2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid
CID 119135107
(E)-3-[4-(methanesulfonamido)phenyl]-N,N-bis(prop-2-enyl)prop-2-enamide
CID 31245132
3-(4-tert-butylphenyl)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 3616986
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
CID 119764011
3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 61233441
N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enyl-2-thiomorpholin-3-ylacetamide
CID 119938340
1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-oxopiperidin-4-yl)-1-prop-2-enylurea
CID 167820044

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide (CID 60611760) is (E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide is C=CCN(Cc1cc(Br)ccc1F)C(=O)/C=C/c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of (E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide?
The InChIKey is AUFKLHBWVOPJRC-KPKJPENVSA-N. The full InChI is InChI=1S/C21H22BrFN2O3S/c1-4-13-25(15-17-14-18(22)8-11-20(17)23)21(26)12-7-16-5-9-19(10-6-16)29(27,28)24(2)3/h4-12,14H,1,13,15H2,2-3H3/b12-7+.
What are the key properties of (E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide?
(E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide has a molecular weight of 481.39 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 60611760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).