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

C30H23ClN4O5S — CID 19306250

IUPACN-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)c1)Nc1cccc(Cl)c1
InChIInChI=1S/C30H23ClN4O5S/c31-22-11-6-12-23(17-22)32-28(36)19-41-25-14-7-13-24(18-25)33-30(38)26(34-29(37)20-8-2-1-3-9-20)16-21-10-4-5-15-27(21)35(39)40/h1-18H,19H2,(H,32,36)(H,33,38)(H,34,37)/b26-16+
InChIKeyBHFQYUVJEXVWEA-WGOQTCKBSA-N
MW587.06 g/mol
LogP6.39
Rot. Bonds10

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

N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306250) has the molecular formula C30H23ClN4O5S and a molecular weight of 587.06 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19306250
Molecular FormulaC30H23ClN4O5S
Molecular Weight587.06 g/mol
Exact Mass586.11
IUPAC NameN-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)c1)Nc1cccc(Cl)c1
InChIInChI=1S/C30H23ClN4O5S/c31-22-11-6-12-23(17-22)32-28(36)19-41-25-14-7-13-24(18-25)33-30(38)26(34-29(37)20-8-2-1-3-9-20)16-21-10-4-5-15-27(21)35(39)40/h1-18H,19H2,(H,32,36)(H,33,38)(H,34,37)/b26-16+
InChIKeyBHFQYUVJEXVWEA-WGOQTCKBSA-N
XLogP6.39
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.06
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19319266
N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306282
N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306278
N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313162
N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306394
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
N-[(E)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306291
N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19319263
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384676
N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384674
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-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188371

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19306250) is N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)c1)Nc1cccc(Cl)c1.
What is the InChIKey of N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is BHFQYUVJEXVWEA-WGOQTCKBSA-N. The full InChI is InChI=1S/C30H23ClN4O5S/c31-22-11-6-12-23(17-22)32-28(36)19-41-25-14-7-13-24(18-25)33-30(38)26(34-29(37)20-8-2-1-3-9-20)16-21-10-4-5-15-27(21)35(39)40/h1-18H,19H2,(H,32,36)(H,33,38)(H,34,37)/b26-16+.
What are the key properties of N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 587.06 g/mol, XLogP of 6.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).