N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

C28H22ClN3O5S — CID 21169483

IUPACN-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C28H22ClN3O5S/c1-37-25-16-9-20(29)17-24(25)31-28(34)26(18-5-3-2-4-6-18)38-23-14-10-21(11-15-23)30-27(33)19-7-12-22(13-8-19)32(35)36/h2-17,26H,1H3,(H,30,33)(H,31,34)
InChIKeyKHTCECZESZDPQH-UHFFFAOYSA-N
MW548.02 g/mol
LogP6.98
Rot. Bonds9

About N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 21169483) has the molecular formula C28H22ClN3O5S and a molecular weight of 548.02 g/mol. Its IUPAC name is N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID21169483
Molecular FormulaC28H22ClN3O5S
Molecular Weight548.02 g/mol
Exact Mass547.10
IUPAC NameN-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C28H22ClN3O5S/c1-37-25-16-9-20(29)17-24(25)31-28(34)26(18-5-3-2-4-6-18)38-23-14-10-21(11-15-23)30-27(33)19-7-12-22(13-8-19)32(35)36/h2-17,26H,1H3,(H,30,33)(H,31,34)
InChIKeyKHTCECZESZDPQH-UHFFFAOYSA-N
XLogP6.98
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.02
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098524
(2R)-N-(5-chloro-2-methoxyphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 1371327
N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169110
3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21168508
N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101348
N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21168422
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 23100911
N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101156
N-[(Z)-3-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188563
N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 21168503
N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098044
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21170234

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (CID 21169483) is N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is COc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is KHTCECZESZDPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O5S/c1-37-25-16-9-20(29)17-24(25)31-28(34)26(18-5-3-2-4-6-18)38-23-14-10-21(11-15-23)30-27(33)19-7-12-22(13-8-19)32(35)36/h2-17,26H,1H3,(H,30,33)(H,31,34).
What are the key properties of N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 548.02 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 21169483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).