N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C37H22Cl2F7N3O3S — CID 19307314

IUPACN-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2)c1)/C(=C\c1c(Cl)cccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C37H22Cl2F7N3O3S/c38-24-15-8-16-25(39)23(24)18-26(48-34(50)20-11-5-2-6-12-20)35(51)47-21-13-7-14-22(17-21)53-33(19-9-3-1-4-10-19)36(52)49-32-30(42)28(40)27(37(44,45)46)29(41)31(32)43/h1-18,33H,(H,47,51)(H,48,50)(H,49,52)/b26-18+
InChIKeyLRMOREDHHWAMFH-NLRVBDNBSA-N
MW792.56 g/mol
LogP10.45
Rot. Bonds10

About N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19307314) has the molecular formula C37H22Cl2F7N3O3S and a molecular weight of 792.56 g/mol. Its IUPAC name is N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19307314
Molecular FormulaC37H22Cl2F7N3O3S
Molecular Weight792.56 g/mol
Exact Mass791.06
IUPAC NameN-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2)c1)/C(=C\c1c(Cl)cccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C37H22Cl2F7N3O3S/c38-24-15-8-16-25(39)23(24)18-26(48-34(50)20-11-5-2-6-12-20)35(51)47-21-13-7-14-22(17-21)53-33(19-9-3-1-4-10-19)36(52)49-32-30(42)28(40)27(37(44,45)46)29(41)31(32)43/h1-18,33H,(H,47,51)(H,48,50)(H,49,52)/b26-18+
InChIKeyLRMOREDHHWAMFH-NLRVBDNBSA-N
XLogP10.45
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.56
LogP ≤ 510.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19307313
N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19307026
N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306450
N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19311922
N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308178
N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314514
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307276
N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305263
N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19305265
N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319004
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307274
N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305259

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19307314) is N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2)c1)/C(=C\c1c(Cl)cccc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is LRMOREDHHWAMFH-NLRVBDNBSA-N. The full InChI is InChI=1S/C37H22Cl2F7N3O3S/c38-24-15-8-16-25(39)23(24)18-26(48-34(50)20-11-5-2-6-12-20)35(51)47-21-13-7-14-22(17-21)53-33(19-9-3-1-4-10-19)36(52)49-32-30(42)28(40)27(37(44,45)46)29(41)31(32)43/h1-18,33H,(H,47,51)(H,48,50)(H,49,52)/b26-18+.
What are the key properties of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 792.56 g/mol, XLogP of 10.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).