5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide

C13H18N2O4S — CID 107076447

IUPAC5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide
SMILESCCC(CSC)N(C)C(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-4-9(8-20-3)14(2)13(17)11-7-10(16)5-6-12(11)15(18)19/h5-7,9,16H,4,8H2,1-3H3
InChIKeyMKDYSZPZDUKFAM-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.51
Rot. Bonds6

About 5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide

5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide (PubChem CID 107076447) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide
PubChem CID107076447
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide
SMILESCCC(CSC)N(C)C(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-4-9(8-20-3)14(2)13(17)11-7-10(16)5-6-12(11)15(18)19/h5-7,9,16H,4,8H2,1-3H3
InChIKeyMKDYSZPZDUKFAM-UHFFFAOYSA-N
XLogP2.51
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.51
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

N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
2,5-dihydroxy-N-methyl-N-pentan-3-ylbenzamide
CID 107722395
5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 102741853
5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide
CID 115987287
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide
CID 102741753
2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
CID 112657921
2-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 112551572
5-hydroxy-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-nitrobenzamide
CID 102741846
N-butan-2-yl-5-hydrazinyl-N-methyl-2-nitrobenzamide
CID 55051038
5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide
CID 107076321
5-hydroxy-N',N'-dimethyl-2-nitrobenzohydrazide
CID 107076386

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide?
The IUPAC name of 5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide (CID 107076447) is 5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide is CCC(CSC)N(C)C(=O)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide?
The InChIKey is MKDYSZPZDUKFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-4-9(8-20-3)14(2)13(17)11-7-10(16)5-6-12(11)15(18)19/h5-7,9,16H,4,8H2,1-3H3.
What are the key properties of 5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide?
5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide has a molecular weight of 298.36 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 107076447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).