N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide

C20H21BrN2O4S — CID 76879785

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)C=Cc2ccc(S(=O)(=O)NC3CC3)cc2)cc1Br
InChIInChI=1S/C20H21BrN2O4S/c1-27-19-10-4-15(12-18(19)21)13-22-20(24)11-5-14-2-8-17(9-3-14)28(25,26)23-16-6-7-16/h2-5,8-12,16,23H,6-7,13H2,1H3,(H,22,24)
InChIKeyKOOKPIDBROHUOJ-UHFFFAOYSA-N
MW465.37 g/mol
LogP3.23
Rot. Bonds8

About N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide

N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 76879785) has the molecular formula C20H21BrN2O4S and a molecular weight of 465.37 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
PubChem CID76879785
Molecular FormulaC20H21BrN2O4S
Molecular Weight465.37 g/mol
Exact Mass464.04
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)C=Cc2ccc(S(=O)(=O)NC3CC3)cc2)cc1Br
InChIInChI=1S/C20H21BrN2O4S/c1-27-19-10-4-15(12-18(19)21)13-22-20(24)11-5-14-2-8-17(9-3-14)28(25,26)23-16-6-7-16/h2-5,8-12,16,23H,6-7,13H2,1H3,(H,22,24)
InChIKeyKOOKPIDBROHUOJ-UHFFFAOYSA-N
XLogP3.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 39412399
3-bromo-4-methoxy-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79118101
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 41287870
N-(4-aminocyclohexyl)-3-bromo-4-methoxybenzenesulfonamide
CID 62319082
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 38964102
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 72688877
(E)-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-naphthalen-1-ylprop-2-enamide
CID 98910520
methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate
CID 75618723
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 9241150
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805144
3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 3477779

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide (CID 76879785) is N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide is COc1ccc(CNC(=O)C=Cc2ccc(S(=O)(=O)NC3CC3)cc2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is KOOKPIDBROHUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4S/c1-27-19-10-4-15(12-18(19)21)13-22-20(24)11-5-14-2-8-17(9-3-14)28(25,26)23-16-6-7-16/h2-5,8-12,16,23H,6-7,13H2,1H3,(H,22,24).
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 465.37 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 76879785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).