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

C30H24ClN3O3S — CID 19305379

IUPACN-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccccc2)c1)Nc1ccccc1
InChIInChI=1S/C30H24ClN3O3S/c31-26-17-8-7-12-22(26)18-27(34-29(36)21-10-3-1-4-11-21)30(37)33-24-15-9-16-25(19-24)38-20-28(35)32-23-13-5-2-6-14-23/h1-19H,20H2,(H,32,35)(H,33,37)(H,34,36)/b27-18+
InChIKeyDEDOXQPEGXOUIA-OVVQPSECSA-N
MW542.06 g/mol
LogP6.48
Rot. Bonds9

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

N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305379) has the molecular formula C30H24ClN3O3S and a molecular weight of 542.06 g/mol. Its IUPAC name is N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19305379
Molecular FormulaC30H24ClN3O3S
Molecular Weight542.06 g/mol
Exact Mass541.12
IUPAC NameN-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccccc2)c1)Nc1ccccc1
InChIInChI=1S/C30H24ClN3O3S/c31-26-17-8-7-12-22(26)18-27(34-29(36)21-10-3-1-4-11-21)30(37)33-24-15-9-16-25(19-24)38-20-28(35)32-23-13-5-2-6-14-23/h1-19H,20H2,(H,32,35)(H,33,37)(H,34,36)/b27-18+
InChIKeyDEDOXQPEGXOUIA-OVVQPSECSA-N
XLogP6.48
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.06
LogP ≤ 56.48
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

N-[(E)-1-(2-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305420
N-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305450
ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19305410
N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306836
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307152
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19301118
N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313162
N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306533
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304819
N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306601
N-[(E)-1-(2-chlorophenyl)-3-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302087
N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309181

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19305379) is N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccccc2)c1)Nc1ccccc1.
What is the InChIKey of N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is DEDOXQPEGXOUIA-OVVQPSECSA-N. The full InChI is InChI=1S/C30H24ClN3O3S/c31-26-17-8-7-12-22(26)18-27(34-29(36)21-10-3-1-4-11-21)30(37)33-24-15-9-16-25(19-24)38-20-28(35)32-23-13-5-2-6-14-23/h1-19H,20H2,(H,32,35)(H,33,37)(H,34,36)/b27-18+.
What are the key properties of N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 542.06 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).