N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide

C21H15Cl2FN2O3S — CID 3395431

IUPACN-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc(F)c1)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C21H15Cl2FN2O3S/c22-17-6-1-2-7-19(17)26-30(28,29)20-13-16(9-10-18(20)23)25-21(27)11-8-14-4-3-5-15(24)12-14/h1-13,26H,(H,25,27)
InChIKeyMPXWEJGWTBIRHE-UHFFFAOYSA-N
MW465.33 g/mol
LogP5.59
Rot. Bonds6

About N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide

N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 3395431) has the molecular formula C21H15Cl2FN2O3S and a molecular weight of 465.33 g/mol. Its IUPAC name is N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide
PubChem CID3395431
Molecular FormulaC21H15Cl2FN2O3S
Molecular Weight465.33 g/mol
Exact Mass464.02
IUPAC NameN-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc(F)c1)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C21H15Cl2FN2O3S/c22-17-6-1-2-7-19(17)26-30(28,29)20-13-16(9-10-18(20)23)25-21(27)11-8-14-4-3-5-15(24)12-14/h1-13,26H,(H,25,27)
InChIKeyMPXWEJGWTBIRHE-UHFFFAOYSA-N
XLogP5.59
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.33
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide (CID 3395431) is N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide is O=C(C=Cc1cccc(F)c1)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is MPXWEJGWTBIRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN2O3S/c22-17-6-1-2-7-19(17)26-30(28,29)20-13-16(9-10-18(20)23)25-21(27)11-8-14-4-3-5-15(24)12-14/h1-13,26H,(H,25,27).
What are the key properties of N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide?
N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 465.33 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 3395431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).