(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide

C22H27N3O3S — CID 39288139

IUPAC(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-24(2)20-11-4-18(5-12-20)16-25(3)22(26)15-8-17-6-13-21(14-7-17)29(27,28)23-19-9-10-19/h4-8,11-15,19,23H,9-10,16H2,1-3H3/b15-8+
InChIKeyIEAKQGMEFFDKQU-OVCLIPMQSA-N
MW413.54 g/mol
LogP2.87
Rot. Bonds8

About (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide

(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide (PubChem CID 39288139) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide
PubChem CID39288139
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-24(2)20-11-4-18(5-12-20)16-25(3)22(26)15-8-17-6-13-21(14-7-17)29(27,28)23-19-9-10-19/h4-8,11-15,19,23H,9-10,16H2,1-3H3/b15-8+
InChIKeyIEAKQGMEFFDKQU-OVCLIPMQSA-N
XLogP2.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[(E)-3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxoprop-1-enyl]benzamide
CID 35746002
(E)-N-benzyl-N-butan-2-yl-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 55687745
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylprop-2-enamide
CID 55917955
(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 35596876
N-[4-(cyclohexylsulfamoyl)phenyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 54338538
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 15049733
4-(cyclopropylsulfamoyl)-N-[(4-ethylphenyl)methyl]-N-methylbenzamide
CID 18195060
4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 39412399
3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 76899841
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 39920215
N-cyclopentyl-1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide
CID 19164497
(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 38966225

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide (CID 39288139) is (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide is CN(Cc1ccc(N(C)C)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide?
The InChIKey is IEAKQGMEFFDKQU-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-24(2)20-11-4-18(5-12-20)16-25(3)22(26)15-8-17-6-13-21(14-7-17)29(27,28)23-19-9-10-19/h4-8,11-15,19,23H,9-10,16H2,1-3H3/b15-8+.
What are the key properties of (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide?
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide has a molecular weight of 413.54 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 39288139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).