N-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H30FN3O3S — CID 22187685

IUPACN-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)cc2)cc1C
InChIInChI=1S/C33H30FN3O3S/c1-21-9-14-28(19-22(21)2)36-31(38)23(3)41-29-17-15-27(16-18-29)35-33(40)30(20-24-10-12-26(34)13-11-24)37-32(39)25-7-5-4-6-8-25/h4-20,23H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b30-20-
InChIKeyJEAWWQOQLOSTFA-COEJQBHMSA-N
MW567.69 g/mol
LogP6.97
Rot. Bonds9

About N-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187685) has the molecular formula C33H30FN3O3S and a molecular weight of 567.69 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22187685
Molecular FormulaC33H30FN3O3S
Molecular Weight567.69 g/mol
Exact Mass567.20
IUPAC NameN-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)cc2)cc1C
InChIInChI=1S/C33H30FN3O3S/c1-21-9-14-28(19-22(21)2)36-31(38)23(3)41-29-17-15-27(16-18-29)35-33(40)30(20-24-10-12-26(34)13-11-24)37-32(39)25-7-5-4-6-8-25/h4-20,23H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b30-20-
InChIKeyJEAWWQOQLOSTFA-COEJQBHMSA-N
XLogP6.97
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190439
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315144
4-[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 19310555
N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189983
N-[(Z)-3-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189996
N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190034
N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310525
4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22190030
N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188093
N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313685
N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191070
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386042

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22187685) is N-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)cc2)cc1C.
What is the InChIKey of N-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is JEAWWQOQLOSTFA-COEJQBHMSA-N. The full InChI is InChI=1S/C33H30FN3O3S/c1-21-9-14-28(19-22(21)2)36-31(38)23(3)41-29-17-15-27(16-18-29)35-33(40)30(20-24-10-12-26(34)13-11-24)37-32(39)25-7-5-4-6-8-25/h4-20,23H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b30-20-.
What are the key properties of N-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 567.69 g/mol, XLogP of 6.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).