3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide

C18H14N4O4S — CID 32838680

IUPAC3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2cnc3ccccc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O4S/c19-18(24)12-5-6-16(15(8-12)22(25)26)27-10-17(23)21-13-7-11-3-1-2-4-14(11)20-9-13/h1-9H,10H2,(H2,19,24)(H,21,23)
InChIKeyNOAOANHMIXOYFU-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.97
Rot. Bonds6

About 3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide

3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide (PubChem CID 32838680) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is 3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide.

Molecular Properties

Compound Name3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide
PubChem CID32838680
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Name3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2cnc3ccccc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O4S/c19-18(24)12-5-6-16(15(8-12)22(25)26)27-10-17(23)21-13-7-11-3-1-2-4-14(11)20-9-13/h1-9H,10H2,(H2,19,24)(H,21,23)
InChIKeyNOAOANHMIXOYFU-UHFFFAOYSA-N
XLogP2.97
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.97
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

4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
CID 2487088
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087611
4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55800242
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-quinolin-3-ylacetamide
CID 29330895
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059907

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide?
The IUPAC name of 3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide (CID 32838680) is 3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide.
What is the SMILES notation for 3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide?
The canonical SMILES for 3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide is NC(=O)c1ccc(SCC(=O)Nc2cnc3ccccc3c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide?
The InChIKey is NOAOANHMIXOYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S/c19-18(24)12-5-6-16(15(8-12)22(25)26)27-10-17(23)21-13-7-11-3-1-2-4-14(11)20-9-13/h1-9H,10H2,(H2,19,24)(H,21,23).
What are the key properties of 3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide?
3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide has a molecular weight of 382.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide is sourced from PubChem (CID 32838680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).