N-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide

C20H22F2N2OS — CID 4523010

IUPACN-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCCN(CC)c1ccc(NC(=O)C=Cc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C20H22F2N2OS/c1-3-24(4-2)17-10-8-16(9-11-17)23-19(25)14-7-15-5-12-18(13-6-15)26-20(21)22/h5-14,20H,3-4H2,1-2H3,(H,23,25)
InChIKeyHBHIUTWQJCJFLB-UHFFFAOYSA-N
MW376.47 g/mol
LogP5.50
Rot. Bonds8

About N-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide

N-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 4523010) has the molecular formula C20H22F2N2OS and a molecular weight of 376.47 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID4523010
Molecular FormulaC20H22F2N2OS
Molecular Weight376.47 g/mol
Exact Mass376.14
IUPAC NameN-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCCN(CC)c1ccc(NC(=O)C=Cc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C20H22F2N2OS/c1-3-24(4-2)17-10-8-16(9-11-17)23-19(25)14-7-15-5-12-18(13-6-15)26-20(21)22/h5-14,20H,3-4H2,1-2H3,(H,23,25)
InChIKeyHBHIUTWQJCJFLB-UHFFFAOYSA-N
XLogP5.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
CID 5015585
(E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide
CID 2309569
3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide
CID 4746768
(E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
CID 1183447
(E)-N-[4-(diethylamino)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46410099
(E)-N-[4-[ethyl(propan-2-yl)amino]phenyl]-3-phenylprop-2-enamide
CID 7892131
N-[4-(diethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5183385
(E)-3-[4-[(E)-3-[4-(diethylamino)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 11574132
N-[4-(difluoromethylsulfanyl)phenyl]pentanamide
CID 78773616
(E)-N-[4-(diethylamino)-2-methylphenyl]-3-phenylprop-2-enamide
CID 959463
3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 4879248
4-[[4-(difluoromethylsulfanyl)benzoyl]amino]-N,N-diethylbenzamide
CID 24617722

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide (CID 4523010) is N-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide is CCN(CC)c1ccc(NC(=O)C=Cc2ccc(SC(F)F)cc2)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is HBHIUTWQJCJFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2OS/c1-3-24(4-2)17-10-8-16(9-11-17)23-19(25)14-7-15-5-12-18(13-6-15)26-20(21)22/h5-14,20H,3-4H2,1-2H3,(H,23,25).
What are the key properties of N-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
N-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 376.47 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 4523010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).