[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

C18H19BrN2O6S — CID 5035643

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)C=Cc2ccc(Br)o2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C18H19BrN2O6S/c1-12-4-5-13(10-15(12)28(24,25)21(2)3)20-17(22)11-26-18(23)9-7-14-6-8-16(19)27-14/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyLUCCZMYRCSOOJK-UHFFFAOYSA-N
MW471.33 g/mol
LogP2.80
Rot. Bonds7

About [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 5035643) has the molecular formula C18H19BrN2O6S and a molecular weight of 471.33 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID5035643
Molecular FormulaC18H19BrN2O6S
Molecular Weight471.33 g/mol
Exact Mass470.01
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)C=Cc2ccc(Br)o2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C18H19BrN2O6S/c1-12-4-5-13(10-15(12)28(24,25)21(2)3)20-17(22)11-26-18(23)9-7-14-6-8-16(19)27-14/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyLUCCZMYRCSOOJK-UHFFFAOYSA-N
XLogP2.80
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385422
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2348270
4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506458
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868672
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6218374
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 16542330
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3691981
[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2517847
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(4-methylphenoxy)acetamide
CID 26522302
5-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]pentanamide
CID 103601676
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 6212150
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 26039851

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (CID 5035643) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is Cc1ccc(NC(=O)COC(=O)C=Cc2ccc(Br)o2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is LUCCZMYRCSOOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O6S/c1-12-4-5-13(10-15(12)28(24,25)21(2)3)20-17(22)11-26-18(23)9-7-14-6-8-16(19)27-14/h4-10H,11H2,1-3H3,(H,20,22).
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 471.33 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 5035643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).