(E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide

C21H16BrClN2O3S — CID 6179194

IUPAC(E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C21H16BrClN2O3S/c22-16-8-10-18(11-9-16)25-29(27,28)20-6-2-5-19(14-20)24-21(26)12-7-15-3-1-4-17(23)13-15/h1-14,25H,(H,24,26)/b12-7+
InChIKeyFRAAVLIBOXJXGK-KPKJPENVSA-N
MW491.79 g/mol
LogP5.56
Rot. Bonds6

About (E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide

(E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide (PubChem CID 6179194) has the molecular formula C21H16BrClN2O3S and a molecular weight of 491.79 g/mol. Its IUPAC name is (E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide
PubChem CID6179194
Molecular FormulaC21H16BrClN2O3S
Molecular Weight491.79 g/mol
Exact Mass489.98
IUPAC Name(E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C21H16BrClN2O3S/c22-16-8-10-18(11-9-16)25-29(27,28)20-6-2-5-19(14-20)24-21(26)12-7-15-3-1-4-17(23)13-15/h1-14,25H,(H,24,26)/b12-7+
InChIKeyFRAAVLIBOXJXGK-KPKJPENVSA-N
XLogP5.56
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.79
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-N-(3-sulfamoylphenyl)prop-2-enamide
CID 5186373
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 1220149
(E)-3-(3-chlorophenyl)-N-(3-iodophenyl)prop-2-enamide
CID 7928421
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489
(E)-3-(4-bromophenyl)-N-(3-sulfamoylphenyl)prop-2-enamide
CID 9412994
(E)-3-(3-chlorophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 42994544
3-(3-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 3527229
(E)-3-[3-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 20780415
tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate
CID 97435406
(E)-N-(4-anilinophenyl)-3-(3-chlorophenyl)prop-2-enamide
CID 6028032
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4198412
(E)-3-(3-chlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2429875

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide (CID 6179194) is (E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide is O=C(/C=C/c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of (E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide?
The InChIKey is FRAAVLIBOXJXGK-KPKJPENVSA-N. The full InChI is InChI=1S/C21H16BrClN2O3S/c22-16-8-10-18(11-9-16)25-29(27,28)20-6-2-5-19(14-20)24-21(26)12-7-15-3-1-4-17(23)13-15/h1-14,25H,(H,24,26)/b12-7+.
What are the key properties of (E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide?
(E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide has a molecular weight of 491.79 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 6179194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).