N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide

C38H33N3O4S — CID 19304927

IUPACN-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H33N3O4S/c1-2-35(38(44)39-29-21-23-32(24-22-29)45-31-18-10-5-11-19-31)46-33-20-12-17-30(26-33)40-37(43)34(25-27-13-6-3-7-14-27)41-36(42)28-15-8-4-9-16-28/h3-26,35H,2H2,1H3,(H,39,44)(H,40,43)(H,41,42)/b34-25-
InChIKeyYPZBWFFMVDWWSU-NQUVTRGKSA-N
MW627.77 g/mol
LogP8.40
Rot. Bonds12

About N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19304927) has the molecular formula C38H33N3O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
PubChem CID19304927
Molecular FormulaC38H33N3O4S
Molecular Weight627.77 g/mol
Exact Mass627.22
IUPAC NameN-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H33N3O4S/c1-2-35(38(44)39-29-21-23-32(24-22-29)45-31-18-10-5-11-19-31)46-33-20-12-17-30(26-33)40-37(43)34(25-27-13-6-3-7-14-27)41-36(42)28-15-8-4-9-16-28/h3-26,35H,2H2,1H3,(H,39,44)(H,40,43)(H,41,42)/b34-25-
InChIKeyYPZBWFFMVDWWSU-NQUVTRGKSA-N
XLogP8.40
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 58.40
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

N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308907
N-[(Z)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304883
N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308095
N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308939
ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19308938
N-[(Z)-3-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314713
N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308672
N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308679
N-[(Z)-3-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313848
N-[(Z)-3-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309499
N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311838
N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311219

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (CID 19304927) is N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is YPZBWFFMVDWWSU-NQUVTRGKSA-N. The full InChI is InChI=1S/C38H33N3O4S/c1-2-35(38(44)39-29-21-23-32(24-22-29)45-31-18-10-5-11-19-31)46-33-20-12-17-30(26-33)40-37(43)34(25-27-13-6-3-7-14-27)41-36(42)28-15-8-4-9-16-28/h3-26,35H,2H2,1H3,(H,39,44)(H,40,43)(H,41,42)/b34-25-.
What are the key properties of N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 627.77 g/mol, XLogP of 8.40, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).