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

C34H32FN3O4S — CID 19310616

IUPACN-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C34H32FN3O4S/c1-2-3-20-42-29-18-16-27(17-19-29)36-32(39)23-43-30-11-7-10-28(22-30)37-34(41)31(21-24-12-14-26(35)15-13-24)38-33(40)25-8-5-4-6-9-25/h4-19,21-22H,2-3,20,23H2,1H3,(H,36,39)(H,37,41)(H,38,40)/b31-21-
InChIKeyOAFODISUICTGDA-YQYKVWLJSA-N
MW597.71 g/mol
LogP7.14
Rot. Bonds13

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

N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19310616) has the molecular formula C34H32FN3O4S and a molecular weight of 597.71 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19310616
Molecular FormulaC34H32FN3O4S
Molecular Weight597.71 g/mol
Exact Mass597.21
IUPAC NameN-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C34H32FN3O4S/c1-2-3-20-42-29-18-16-27(17-19-29)36-32(39)23-43-30-11-7-10-28(22-30)37-34(41)31(21-24-12-14-26(35)15-13-24)38-33(40)25-8-5-4-6-9-25/h4-19,21-22H,2-3,20,23H2,1H3,(H,36,39)(H,37,41)(H,38,40)/b31-21-
InChIKeyOAFODISUICTGDA-YQYKVWLJSA-N
XLogP7.14
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.71
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310605
4-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19310627
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191147
N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314646
N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189887
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19306024
N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310621
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310624
ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300633
N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314647
5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 19310617
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308599

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19310616) is N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCCCOc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is OAFODISUICTGDA-YQYKVWLJSA-N. The full InChI is InChI=1S/C34H32FN3O4S/c1-2-3-20-42-29-18-16-27(17-19-29)36-32(39)23-43-30-11-7-10-28(22-30)37-34(41)31(21-24-12-14-26(35)15-13-24)38-33(40)25-8-5-4-6-9-25/h4-19,21-22H,2-3,20,23H2,1H3,(H,36,39)(H,37,41)(H,38,40)/b31-21-.
What are the key properties of N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 597.71 g/mol, XLogP of 7.14, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).