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

C34H32BrN3O4S — CID 22191147

IUPACN-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H32BrN3O4S/c1-2-3-21-42-29-17-13-27(14-18-29)36-32(39)23-43-30-19-15-28(16-20-30)37-34(41)31(22-24-9-11-26(35)12-10-24)38-33(40)25-7-5-4-6-8-25/h4-20,22H,2-3,21,23H2,1H3,(H,36,39)(H,37,41)(H,38,40)/b31-22-
InChIKeyUYUYASMKNKADHL-VAMRJTSQSA-N
MW658.62 g/mol
LogP7.77
Rot. Bonds13

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

N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191147) has the molecular formula C34H32BrN3O4S and a molecular weight of 658.62 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22191147
Molecular FormulaC34H32BrN3O4S
Molecular Weight658.62 g/mol
Exact Mass657.13
IUPAC NameN-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H32BrN3O4S/c1-2-3-21-42-29-17-13-27(14-18-29)36-32(39)23-43-30-19-15-28(16-20-30)37-34(41)31(22-24-9-11-26(35)12-10-24)38-33(40)25-7-5-4-6-8-25/h4-20,22H,2-3,21,23H2,1H3,(H,36,39)(H,37,41)(H,38,40)/b31-22-
InChIKeyUYUYASMKNKADHL-VAMRJTSQSA-N
XLogP7.77
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.62
LogP ≤ 57.77
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)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189887
N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310616
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187346
N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22190935
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714437
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386090
N-[3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3735043
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188578
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191110
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 22783460
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190044
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304807

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22191147) is N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCCCOc1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is UYUYASMKNKADHL-VAMRJTSQSA-N. The full InChI is InChI=1S/C34H32BrN3O4S/c1-2-3-21-42-29-17-13-27(14-18-29)36-32(39)23-43-30-19-15-28(16-20-30)37-34(41)31(22-24-9-11-26(35)12-10-24)38-33(40)25-7-5-4-6-8-25/h4-20,22H,2-3,21,23H2,1H3,(H,36,39)(H,37,41)(H,38,40)/b31-22-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 658.62 g/mol, XLogP of 7.77, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).