N-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide

C22H15ClN4O3S — CID 3688730

IUPACN-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2nc1-c1ccccc1)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C22H15ClN4O3S/c23-16-12-15(10-11-19(16)27(29)30)24-20(28)13-31-22-21(14-6-2-1-3-7-14)25-17-8-4-5-9-18(17)26-22/h1-12H,13H2,(H,24,28)
InChIKeyFLTUUMCMMDIZGI-UHFFFAOYSA-N
MW450.91 g/mol
LogP5.59
Rot. Bonds6

About N-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide

N-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide (PubChem CID 3688730) has the molecular formula C22H15ClN4O3S and a molecular weight of 450.91 g/mol. Its IUPAC name is N-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide
PubChem CID3688730
Molecular FormulaC22H15ClN4O3S
Molecular Weight450.91 g/mol
Exact Mass450.06
IUPAC NameN-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2nc1-c1ccccc1)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C22H15ClN4O3S/c23-16-12-15(10-11-19(16)27(29)30)24-20(28)13-31-22-21(14-6-2-1-3-7-14)25-17-8-4-5-9-18(17)26-22/h1-12H,13H2,(H,24,28)
InChIKeyFLTUUMCMMDIZGI-UHFFFAOYSA-N
XLogP5.59
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.91
LogP ≤ 55.59
H-Bond Donors ≤ 51
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

2-anilino-N-(3-chloro-4-nitrophenyl)acetamide
CID 82865777
2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570274
3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide
CID 3690405
2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 23798506
N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3127712
N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3134204
N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3134201
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3954667
N-(4-chloro-3-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251214
N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6418609
2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-phenylphenyl)acetamide
CID 175299587

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide (CID 3688730) is N-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide is O=C(CSc1nc2ccccc2nc1-c1ccccc1)Nc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide?
The InChIKey is FLTUUMCMMDIZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O3S/c23-16-12-15(10-11-19(16)27(29)30)24-20(28)13-31-22-21(14-6-2-1-3-7-14)25-17-8-4-5-9-18(17)26-22/h1-12H,13H2,(H,24,28).
What are the key properties of N-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide?
N-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide has a molecular weight of 450.91 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-nitrophenyl)-2-(3-phenylquinoxalin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3688730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).