3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid

C33H27Cl2N3O5S — CID 19305794

IUPAC3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
SMILESCCC(Sc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C33H27Cl2N3O5S/c1-2-29(32(41)37-27-18-22(33(42)43)14-15-26(27)35)44-25-13-7-12-24(19-25)36-31(40)28(17-20-8-6-11-23(34)16-20)38-30(39)21-9-4-3-5-10-21/h3-19,29H,2H2,1H3,(H,36,40)(H,37,41)(H,38,39)(H,42,43)/b28-17-
InChIKeyQRFUYYOTXKVGCN-QRQIAZFYSA-N
MW648.57 g/mol
LogP7.61
Rot. Bonds11

About 3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid

3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid (PubChem CID 19305794) has the molecular formula C33H27Cl2N3O5S and a molecular weight of 648.57 g/mol. Its IUPAC name is 3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
PubChem CID19305794
Molecular FormulaC33H27Cl2N3O5S
Molecular Weight648.57 g/mol
Exact Mass647.10
IUPAC Name3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
SMILESCCC(Sc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C33H27Cl2N3O5S/c1-2-29(32(41)37-27-18-22(33(42)43)14-15-26(27)35)44-25-13-7-12-24(19-25)36-31(40)28(17-20-8-6-11-23(34)16-20)38-30(39)21-9-4-3-5-10-21/h3-19,29H,2H2,1H3,(H,36,40)(H,37,41)(H,38,39)(H,42,43)/b28-17-
InChIKeyQRFUYYOTXKVGCN-QRQIAZFYSA-N
XLogP7.61
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.57
LogP ≤ 57.61
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)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305745
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305767
N-[(Z)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304890
3-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19305506
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305755
3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19310114
N-[(Z)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305750
N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305742
3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19314434
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
3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19306370
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?
The IUPAC name of 3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid (CID 19305794) is 3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid is CCC(Sc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?
The InChIKey is QRFUYYOTXKVGCN-QRQIAZFYSA-N. The full InChI is InChI=1S/C33H27Cl2N3O5S/c1-2-29(32(41)37-27-18-22(33(42)43)14-15-26(27)35)44-25-13-7-12-24(19-25)36-31(40)28(17-20-8-6-11-23(34)16-20)38-30(39)21-9-4-3-5-10-21/h3-19,29H,2H2,1H3,(H,36,40)(H,37,41)(H,38,39)(H,42,43)/b28-17-.
What are the key properties of 3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?
3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid has a molecular weight of 648.57 g/mol, XLogP of 7.61, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 19305794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).