N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide

C23H20ClN3O5S — CID 23098524

IUPACN-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H20ClN3O5S/c1-14(22(28)26-20-13-16(24)5-12-21(20)32-2)33-19-10-6-17(7-11-19)25-23(29)15-3-8-18(9-4-15)27(30)31/h3-14H,1-2H3,(H,25,29)(H,26,28)
InChIKeyJPWOABHWYXRRKF-UHFFFAOYSA-N
MW485.95 g/mol
LogP5.63
Rot. Bonds8

About N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide

N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 23098524) has the molecular formula C23H20ClN3O5S and a molecular weight of 485.95 g/mol. Its IUPAC name is N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID23098524
Molecular FormulaC23H20ClN3O5S
Molecular Weight485.95 g/mol
Exact Mass485.08
IUPAC NameN-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H20ClN3O5S/c1-14(22(28)26-20-13-16(24)5-12-21(20)32-2)33-19-10-6-17(7-11-19)25-23(29)15-3-8-18(9-4-15)27(30)31/h3-14H,1-2H3,(H,25,29)(H,26,28)
InChIKeyJPWOABHWYXRRKF-UHFFFAOYSA-N
XLogP5.63
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.95
LogP ≤ 55.63
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-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098044
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169483
N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23099046
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-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100138
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674
(2S)-2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7816512
1-(5-chloro-2-methoxyphenyl)-3-(4-nitrophenyl)urea
CID 108875489
methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788
4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034
N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 22780324

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (CID 23098524) is N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is COc1ccc(Cl)cc1NC(=O)C(C)Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is JPWOABHWYXRRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5S/c1-14(22(28)26-20-13-16(24)5-12-21(20)32-2)33-19-10-6-17(7-11-19)25-23(29)15-3-8-18(9-4-15)27(30)31/h3-14H,1-2H3,(H,25,29)(H,26,28).
What are the key properties of N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 485.95 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 23098524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).