(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide

C21H22BrN3O4S — CID 38964102

IUPAC(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C21H22BrN3O4S/c1-14-12-16(22)5-10-19(14)24-21(27)13-23-20(26)11-4-15-2-8-18(9-3-15)30(28,29)25-17-6-7-17/h2-5,8-12,17,25H,6-7,13H2,1H3,(H,23,26)(H,24,27)/b11-4+
InChIKeyVMCIAKXPHHHFKT-NYYWCZLTSA-N
MW492.40 g/mol
LogP2.97
Rot. Bonds8

About (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide

(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 38964102) has the molecular formula C21H22BrN3O4S and a molecular weight of 492.40 g/mol. Its IUPAC name is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
PubChem CID38964102
Molecular FormulaC21H22BrN3O4S
Molecular Weight492.40 g/mol
Exact Mass491.05
IUPAC Name(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C21H22BrN3O4S/c1-14-12-16(22)5-10-19(14)24-21(27)13-23-20(26)11-4-15-2-8-18(9-3-15)30(28,29)25-17-6-7-17/h2-5,8-12,17,25H,6-7,13H2,1H3,(H,23,26)(H,24,27)/b11-4+
InChIKeyVMCIAKXPHHHFKT-NYYWCZLTSA-N
XLogP2.97
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 26712863
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 26712804
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 46649376
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate
CID 46809010
N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 76879785
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 26712822
N-[2-(4-chlorophenoxy)ethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 55687392
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide
CID 55965004
4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 39412399
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 72688877
3-(4-bromophenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 4256749

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide (CID 38964102) is (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is VMCIAKXPHHHFKT-NYYWCZLTSA-N. The full InChI is InChI=1S/C21H22BrN3O4S/c1-14-12-16(22)5-10-19(14)24-21(27)13-23-20(26)11-4-15-2-8-18(9-3-15)30(28,29)25-17-6-7-17/h2-5,8-12,17,25H,6-7,13H2,1H3,(H,23,26)(H,24,27)/b11-4+.
What are the key properties of (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 492.40 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 38964102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).