5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide

C16H16N2O5S — CID 96515513

IUPAC5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)NCC[S@](=O)c2ccccc2)c1
InChIInChI=1S/C16H16N2O5S/c1-23-12-7-8-15(18(20)21)14(11-12)16(19)17-9-10-24(22)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,19)/t24-/m0/s1
InChIKeyNDKKVXVUPSANCO-DEOSSOPVSA-N
MW348.38 g/mol
LogP2.14
Rot. Bonds7

About 5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide

5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide (PubChem CID 96515513) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide.

Molecular Properties

Compound Name5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide
PubChem CID96515513
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)NCC[S@](=O)c2ccccc2)c1
InChIInChI=1S/C16H16N2O5S/c1-23-12-7-8-15(18(20)21)14(11-12)16(19)17-9-10-24(22)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,19)/t24-/m0/s1
InChIKeyNDKKVXVUPSANCO-DEOSSOPVSA-N
XLogP2.14
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
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

5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide
CID 96515517
3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249801
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696
2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278181
N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methoxy-2-nitrobenzamide
CID 52754815
(2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid
CID 119238250
5-methoxy-2-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 47847319
5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide
CID 47879332
4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247257
N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide
CID 52860951
N-[3-hydroxy-3-(5-methoxy-2-nitrophenyl)propyl]-2-methoxybenzamide
CID 138563912

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide?
The IUPAC name of 5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide (CID 96515513) is 5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide.
What is the SMILES notation for 5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide?
The canonical SMILES for 5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide is COc1ccc([N+](=O)[O-])c(C(=O)NCC[S@](=O)c2ccccc2)c1.
What is the InChIKey of 5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide?
The InChIKey is NDKKVXVUPSANCO-DEOSSOPVSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-23-12-7-8-15(18(20)21)14(11-12)16(19)17-9-10-24(22)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,19)/t24-/m0/s1.
What are the key properties of 5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide?
5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide has a molecular weight of 348.38 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide is sourced from PubChem (CID 96515513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).