3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide

C17H17N3O4S — CID 40728196

IUPAC3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCCSc1ccccc1
InChIInChI=1S/C17H17N3O4S/c21-16(18-9-10-25-15-7-2-1-3-8-15)12-19-17(22)13-5-4-6-14(11-13)20(23)24/h1-8,11H,9-10,12H2,(H,18,21)(H,19,22)
InChIKeyXSUSBYCFWIRMFP-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.23
Rot. Bonds8

About 3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide

3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide (PubChem CID 40728196) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
PubChem CID40728196
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCCSc1ccccc1
InChIInChI=1S/C17H17N3O4S/c21-16(18-9-10-25-15-7-2-1-3-8-15)12-19-17(22)13-5-4-6-14(11-13)20(23)24/h1-8,11H,9-10,12H2,(H,18,21)(H,19,22)
InChIKeyXSUSBYCFWIRMFP-UHFFFAOYSA-N
XLogP2.23
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide
CID 9482968
3-bromo-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide
CID 27828795
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
3-nitro-N-[2-oxo-2-[2-(4-phenylmethoxyphenyl)ethylamino]ethyl]benzamide
CID 55847377
4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24575004
3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide
CID 27774214
N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide
CID 46461541
N-benzyl-3-nitro(11C)benzamide
CID 71606846
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 44921561
N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78811232
(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide?
The IUPAC name of 3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide (CID 40728196) is 3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCCSc1ccccc1.
What is the InChIKey of 3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide?
The InChIKey is XSUSBYCFWIRMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c21-16(18-9-10-25-15-7-2-1-3-8-15)12-19-17(22)13-5-4-6-14(11-13)20(23)24/h1-8,11H,9-10,12H2,(H,18,21)(H,19,22).
What are the key properties of 3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide?
3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide has a molecular weight of 359.41 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide is sourced from PubChem (CID 40728196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).