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

C33H28FN3O4S — CID 22187486

IUPACN-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H28FN3O4S/c1-21(38)23-12-14-26(15-13-23)35-31(39)22(2)42-28-18-16-27(17-19-28)36-33(41)30(20-25-10-6-7-11-29(25)34)37-32(40)24-8-4-3-5-9-24/h3-20,22H,1-2H3,(H,35,39)(H,36,41)(H,37,40)/b30-20-
InChIKeyRPTHMJXEZRXIJN-COEJQBHMSA-N
MW581.67 g/mol
LogP6.56
Rot. Bonds10

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

N-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187486) has the molecular formula C33H28FN3O4S and a molecular weight of 581.67 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22187486
Molecular FormulaC33H28FN3O4S
Molecular Weight581.67 g/mol
Exact Mass581.18
IUPAC NameN-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H28FN3O4S/c1-21(38)23-12-14-26(15-13-23)35-31(39)22(2)42-28-18-16-27(17-19-28)36-33(41)30(20-25-10-6-7-11-29(25)34)37-32(40)24-8-4-3-5-9-24/h3-20,22H,1-2H3,(H,35,39)(H,36,41)(H,37,40)/b30-20-
InChIKeyRPTHMJXEZRXIJN-COEJQBHMSA-N
XLogP6.56
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 22187518
N-[(Z)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714478
N-[(Z)-1-(2-fluorophenyl)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187494
3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
CID 22187509
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 124558371
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310233
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21383924
N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187594
N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310245
N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384801
N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187487
4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22186670

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22187486) is N-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RPTHMJXEZRXIJN-COEJQBHMSA-N. The full InChI is InChI=1S/C33H28FN3O4S/c1-21(38)23-12-14-26(15-13-23)35-31(39)22(2)42-28-18-16-27(17-19-28)36-33(41)30(20-25-10-6-7-11-29(25)34)37-32(40)24-8-4-3-5-9-24/h3-20,22H,1-2H3,(H,35,39)(H,36,41)(H,37,40)/b30-20-.
What are the key properties of N-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 581.67 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).