N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide

C11H14N2O4S — CID 83032433

IUPACN-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NC[C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-7(14)6-12-11(15)8-3-4-10(18-2)9(5-8)13(16)17/h3-5,7,14H,6H2,1-2H3,(H,12,15)/t7-/m1/s1
InChIKeyRELUMGPCZYLFMG-SSDOTTSWSA-N
MW270.31 g/mol
LogP1.43
Rot. Bonds5

About N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide

N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 83032433) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
PubChem CID83032433
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC NameN-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NC[C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-7(14)6-12-11(15)8-3-4-10(18-2)9(5-8)13(16)17/h3-5,7,14H,6H2,1-2H3,(H,12,15)/t7-/m1/s1
InChIKeyRELUMGPCZYLFMG-SSDOTTSWSA-N
XLogP1.43
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.43
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

(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 24650060
methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate
CID 103957999
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112827335
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 4808886
N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 41377475

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide (CID 83032433) is N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)NC[C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is RELUMGPCZYLFMG-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-7(14)6-12-11(15)8-3-4-10(18-2)9(5-8)13(16)17/h3-5,7,14H,6H2,1-2H3,(H,12,15)/t7-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide?
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 270.31 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 83032433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).