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

C16H15N3O4S — CID 4844598

IUPAC4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O4S/c17-16(21)12-6-7-14(13(8-12)19(22)23)24-10-15(20)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,17,21)(H,18,20)
InChIKeyBCKGGRRPHYYEHQ-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.10
Rot. Bonds7

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

4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 4844598) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID4844598
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O4S/c17-16(21)12-6-7-14(13(8-12)19(22)23)24-10-15(20)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,17,21)(H,18,20)
InChIKeyBCKGGRRPHYYEHQ-UHFFFAOYSA-N
XLogP2.10
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 32862416
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26456976
4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087611
4-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119504819
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
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-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26881208

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 4844598) is 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is NC(=O)c1ccc(SCC(=O)NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is BCKGGRRPHYYEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c17-16(21)12-6-7-14(13(8-12)19(22)23)24-10-15(20)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,17,21)(H,18,20).
What are the key properties of 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 345.38 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 4844598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).