N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide

C12H16N2O4S — CID 134507911

IUPACN-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide
SMILESCSc1cc(C(=O)NCC(C)(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-12(2,16)7-13-11(15)8-4-5-9(14(17)18)10(6-8)19-3/h4-6,16H,7H2,1-3H3,(H,13,15)
InChIKeyBUAKAJDEOVHGIQ-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.82
Rot. Bonds5

About N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide

N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide (PubChem CID 134507911) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide
PubChem CID134507911
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide
SMILESCSc1cc(C(=O)NCC(C)(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-12(2,16)7-13-11(15)8-4-5-9(14(17)18)10(6-8)19-3/h4-6,16H,7H2,1-3H3,(H,13,15)
InChIKeyBUAKAJDEOVHGIQ-UHFFFAOYSA-N
XLogP1.82
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.82
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

N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
CID 111334968
N-(2,3-dihydroxy-2-methylpropyl)-3-fluoro-4-nitrobenzamide
CID 66168183
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide
CID 66170434
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide
CID 66171481
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide (CID 134507911) is N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide is CSc1cc(C(=O)NCC(C)(C)O)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide?
The InChIKey is BUAKAJDEOVHGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-12(2,16)7-13-11(15)8-4-5-9(14(17)18)10(6-8)19-3/h4-6,16H,7H2,1-3H3,(H,13,15).
What are the key properties of N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide?
N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide has a molecular weight of 284.34 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide is sourced from PubChem (CID 134507911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).