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

C17H16ClFN2O3S — CID 4666704

IUPACN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)C=Cc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C17H16ClFN2O3S/c1-21(2)25(23,24)16-11-14(8-9-15(16)18)20-17(22)10-5-12-3-6-13(19)7-4-12/h3-11H,1-2H3,(H,20,22)
InChIKeyXGMJMUHJFNFFKI-UHFFFAOYSA-N
MW382.84 g/mol
LogP3.38
Rot. Bonds5

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

N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 4666704) has the molecular formula C17H16ClFN2O3S and a molecular weight of 382.84 g/mol. Its IUPAC name is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID4666704
Molecular FormulaC17H16ClFN2O3S
Molecular Weight382.84 g/mol
Exact Mass382.06
IUPAC NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)C=Cc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C17H16ClFN2O3S/c1-21(2)25(23,24)16-11-14(8-9-15(16)18)20-17(22)10-5-12-3-6-13(19)7-4-12/h3-11H,1-2H3,(H,20,22)
InChIKeyXGMJMUHJFNFFKI-UHFFFAOYSA-N
XLogP3.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6180383
1-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)thiourea
CID 3398700
(E)-N-(4-chloro-3-cyanophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 18285555
(E)-N-(3-amino-4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 28867683
(E)-3-(3-chlorophenyl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]prop-2-enamide
CID 42965044
(E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9106601
N-(3,4-difluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 4695232
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3,3-dimethylbutanamide
CID 9451643
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1314257
(E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1284374
3-(4-tert-butylphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4157185
4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 7729326

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide (CID 4666704) is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide is CN(C)S(=O)(=O)c1cc(NC(=O)C=Cc2ccc(F)cc2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is XGMJMUHJFNFFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O3S/c1-21(2)25(23,24)16-11-14(8-9-15(16)18)20-17(22)10-5-12-3-6-13(19)7-4-12/h3-11H,1-2H3,(H,20,22).
What are the key properties of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 382.84 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 4666704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).