N-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide

C21H24F2N2O3S — CID 143289009

IUPACN-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide
SMILESCCN(/C=C(/C)F)CCNC(=O)c1cc(S(C)(=O)=O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C21H24F2N2O3S/c1-4-25(14-15(2)22)12-11-24-21(26)20-13-18(29(3,27)28)9-10-19(20)16-5-7-17(23)8-6-16/h5-10,13-14H,4,11-12H2,1-3H3,(H,24,26)/b15-14-
InChIKeyDCSDHJRORMSOGO-PFONDFGASA-N
MW422.50 g/mol
LogP3.78
Rot. Bonds8

About N-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide

N-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide (PubChem CID 143289009) has the molecular formula C21H24F2N2O3S and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide
PubChem CID143289009
Molecular FormulaC21H24F2N2O3S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC NameN-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide
SMILESCCN(/C=C(/C)F)CCNC(=O)c1cc(S(C)(=O)=O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C21H24F2N2O3S/c1-4-25(14-15(2)22)12-11-24-21(26)20-13-18(29(3,27)28)9-10-19(20)16-5-7-17(23)8-6-16/h5-10,13-14H,4,11-12H2,1-3H3,(H,24,26)/b15-14-
InChIKeyDCSDHJRORMSOGO-PFONDFGASA-N
XLogP3.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide?
The IUPAC name of N-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide (CID 143289009) is N-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide?
The canonical SMILES for N-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide is CCN(/C=C(/C)F)CCNC(=O)c1cc(S(C)(=O)=O)ccc1-c1ccc(F)cc1.
What is the InChIKey of N-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide?
The InChIKey is DCSDHJRORMSOGO-PFONDFGASA-N. The full InChI is InChI=1S/C21H24F2N2O3S/c1-4-25(14-15(2)22)12-11-24-21(26)20-13-18(29(3,27)28)9-10-19(20)16-5-7-17(23)8-6-16/h5-10,13-14H,4,11-12H2,1-3H3,(H,24,26)/b15-14-.
What are the key properties of N-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide?
N-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide has a molecular weight of 422.50 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl-[(Z)-2-fluoroprop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide is sourced from PubChem (CID 143289009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).