4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

C15H12IN3O4S — CID 26087611

IUPAC4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2ccccc2I)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12IN3O4S/c16-10-3-1-2-4-11(10)18-14(20)8-24-13-6-5-9(15(17)21)7-12(13)19(22)23/h1-7H,8H2,(H2,17,21)(H,18,20)
InChIKeyHIGGGOWWOSMRCX-UHFFFAOYSA-N
MW457.25 g/mol
LogP3.03
Rot. Bonds6

About 4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 26087611) has the molecular formula C15H12IN3O4S and a molecular weight of 457.25 g/mol. Its IUPAC name is 4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID26087611
Molecular FormulaC15H12IN3O4S
Molecular Weight457.25 g/mol
Exact Mass456.96
IUPAC Name4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2ccccc2I)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12IN3O4S/c16-10-3-1-2-4-11(10)18-14(20)8-24-13-6-5-9(15(17)21)7-12(13)19(22)23/h1-7H,8H2,(H2,17,21)(H,18,20)
InChIKeyHIGGGOWWOSMRCX-UHFFFAOYSA-N
XLogP3.03
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55613668
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide
CID 42996357
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26894141
3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
CID 2487088
4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 31030423
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 26087611) is 4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is NC(=O)c1ccc(SCC(=O)Nc2ccccc2I)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is HIGGGOWWOSMRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3O4S/c16-10-3-1-2-4-11(10)18-14(20)8-24-13-6-5-9(15(17)21)7-12(13)19(22)23/h1-7H,8H2,(H2,17,21)(H,18,20).
What are the key properties of 4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 457.25 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 26087611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).