N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H25FN2O4S — CID 22783414

IUPACN-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H25FN2O4S/c1-38-29-10-6-5-9-23(29)19-27(34-30(36)22-7-3-2-4-8-22)31(37)33-25-15-17-26(18-16-25)39-20-28(35)21-11-13-24(32)14-12-21/h2-19H,20H2,1H3,(H,33,37)(H,34,36)/b27-19-
InChIKeyNJWBDFNCGPGOGJ-DIBXZPPDSA-N
MW540.62 g/mol
LogP6.22
Rot. Bonds10

About N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22783414) has the molecular formula C31H25FN2O4S and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22783414
Molecular FormulaC31H25FN2O4S
Molecular Weight540.62 g/mol
Exact Mass540.15
IUPAC NameN-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H25FN2O4S/c1-38-29-10-6-5-9-23(29)19-27(34-30(36)22-7-3-2-4-8-22)31(37)33-25-15-17-26(18-16-25)39-20-28(35)21-11-13-24(32)14-12-21/h2-19H,20H2,1H3,(H,33,37)(H,34,36)/b27-19-
InChIKeyNJWBDFNCGPGOGJ-DIBXZPPDSA-N
XLogP6.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783420
4-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22186740
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19301342
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783447
N-[(Z)-3-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783326
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783429
4-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 22186748
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783654
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783450
N-[(Z)-1-(2-methoxyphenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301349
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783217
N-[(Z)-3-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783446

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22783414) is N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is NJWBDFNCGPGOGJ-DIBXZPPDSA-N. The full InChI is InChI=1S/C31H25FN2O4S/c1-38-29-10-6-5-9-23(29)19-27(34-30(36)22-7-3-2-4-8-22)31(37)33-25-15-17-26(18-16-25)39-20-28(35)21-11-13-24(32)14-12-21/h2-19H,20H2,1H3,(H,33,37)(H,34,36)/b27-19-.
What are the key properties of N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 540.62 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).