N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide

C12H18N2O5S — CID 65112954

IUPACN-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCCC(C)(O)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H18N2O5S/c1-4-12(3,15)8-13-20(18,19)11-7-10(14(16)17)6-5-9(11)2/h5-7,13,15H,4,8H2,1-3H3
InChIKeyRGNBEJREQLHRET-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.34
Rot. Bonds6

About N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide

N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 65112954) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID65112954
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCCC(C)(O)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H18N2O5S/c1-4-12(3,15)8-13-20(18,19)11-7-10(14(16)17)6-5-9(11)2/h5-7,13,15H,4,8H2,1-3H3
InChIKeyRGNBEJREQLHRET-UHFFFAOYSA-N
XLogP1.34
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.34
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-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide
CID 65113170
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119989671
N-(2-hydroxy-2-methylbutyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 65113305
N-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121085993
2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide
CID 106290345
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide (CID 65112954) is N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide is CCC(C)(O)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is RGNBEJREQLHRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-4-12(3,15)8-13-20(18,19)11-7-10(14(16)17)6-5-9(11)2/h5-7,13,15H,4,8H2,1-3H3.
What are the key properties of N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide?
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 65112954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).