2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide

C33H29ClN4O4S — CID 19306092

IUPAC2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C33H29ClN4O4S/c1-2-29(33(42)37-27-14-7-6-13-26(27)30(35)39)43-25-12-8-11-24(20-25)36-32(41)28(19-21-15-17-23(34)18-16-21)38-31(40)22-9-4-3-5-10-22/h3-20,29H,2H2,1H3,(H2,35,39)(H,36,41)(H,37,42)(H,38,40)/b28-19+
InChIKeyNYESOCMUJADYEL-TURZUDJPSA-N
MW613.14 g/mol
LogP6.36
Rot. Bonds11

About 2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide

2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide (PubChem CID 19306092) has the molecular formula C33H29ClN4O4S and a molecular weight of 613.14 g/mol. Its IUPAC name is 2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide.

Molecular Properties

Compound Name2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide
PubChem CID19306092
Molecular FormulaC33H29ClN4O4S
Molecular Weight613.14 g/mol
Exact Mass612.16
IUPAC Name2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C33H29ClN4O4S/c1-2-29(33(42)37-27-14-7-6-13-26(27)30(35)39)43-25-12-8-11-24(20-25)36-32(41)28(19-21-15-17-23(34)18-16-21)38-31(40)22-9-4-3-5-10-22/h3-20,29H,2H2,1H3,(H2,35,39)(H,36,41)(H,37,42)(H,38,40)/b28-19+
InChIKeyNYESOCMUJADYEL-TURZUDJPSA-N
XLogP6.36
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.14
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306071
N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306037
N-[(Z)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304883
N-[(Z)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304890
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
N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304888
methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19305786
N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312666
N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310650
N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313813
N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313816
N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306065

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide?
The IUPAC name of 2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide (CID 19306092) is 2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide.
What is the SMILES notation for 2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide?
The canonical SMILES for 2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1C(N)=O.
What is the InChIKey of 2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide?
The InChIKey is NYESOCMUJADYEL-TURZUDJPSA-N. The full InChI is InChI=1S/C33H29ClN4O4S/c1-2-29(33(42)37-27-14-7-6-13-26(27)30(35)39)43-25-12-8-11-24(20-25)36-32(41)28(19-21-15-17-23(34)18-16-21)38-31(40)22-9-4-3-5-10-22/h3-20,29H,2H2,1H3,(H2,35,39)(H,36,41)(H,37,42)(H,38,40)/b28-19+.
What are the key properties of 2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide?
2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide has a molecular weight of 613.14 g/mol, XLogP of 6.36, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide is sourced from PubChem (CID 19306092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).