N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H26ClN3O3S — CID 19305595

IUPACN-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C31H26ClN3O3S/c1-21(29(36)33-25-14-6-3-7-15-25)39-27-17-9-16-26(20-27)34-31(38)28(19-22-10-8-13-24(32)18-22)35-30(37)23-11-4-2-5-12-23/h2-21H,1H3,(H,33,36)(H,34,38)(H,35,37)/b28-19-
InChIKeySGBVVAFVBXBLEP-USHMODERSA-N
MW556.09 g/mol
LogP6.87
Rot. Bonds9

About N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305595) has the molecular formula C31H26ClN3O3S and a molecular weight of 556.09 g/mol. Its IUPAC name is N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19305595
Molecular FormulaC31H26ClN3O3S
Molecular Weight556.09 g/mol
Exact Mass555.14
IUPAC NameN-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C31H26ClN3O3S/c1-21(29(36)33-25-14-6-3-7-15-25)39-27-17-9-16-26(20-27)34-31(38)28(19-22-10-8-13-24(32)18-22)35-30(37)23-11-4-2-5-12-23/h2-21H,1H3,(H,33,36)(H,34,38)(H,35,37)/b28-19-
InChIKeySGBVVAFVBXBLEP-USHMODERSA-N
XLogP6.87
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.09
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19305626
N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384186
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305613
N-[(E)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308194
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319096
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319092
N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305909
3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19305940
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319099
5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19304785
N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313685
N-[(Z)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304765

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19305595) is N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1.
What is the InChIKey of N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is SGBVVAFVBXBLEP-USHMODERSA-N. The full InChI is InChI=1S/C31H26ClN3O3S/c1-21(29(36)33-25-14-6-3-7-15-25)39-27-17-9-16-26(20-27)34-31(38)28(19-22-10-8-13-24(32)18-22)35-30(37)23-11-4-2-5-12-23/h2-21H,1H3,(H,33,36)(H,34,38)(H,35,37)/b28-19-.
What are the key properties of N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 556.09 g/mol, XLogP of 6.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).