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

C11H16N2O5S — CID 65113257

IUPACN-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)(C)O
InChIInChI=1S/C11H16N2O5S/c1-8-4-5-9(13(15)16)6-10(8)19(17,18)12-7-11(2,3)14/h4-6,12,14H,7H2,1-3H3
InChIKeyKBSMUTQDBKYGSQ-UHFFFAOYSA-N
MW288.33 g/mol
LogP0.95
Rot. Bonds5

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

N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 65113257) has the molecular formula C11H16N2O5S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID65113257
Molecular FormulaC11H16N2O5S
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC NameN-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)(C)O
InChIInChI=1S/C11H16N2O5S/c1-8-4-5-9(13(15)16)6-10(8)19(17,18)12-7-11(2,3)14/h4-6,12,14H,7H2,1-3H3
InChIKeyKBSMUTQDBKYGSQ-UHFFFAOYSA-N
XLogP0.95
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.95
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-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
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-(furan-2-yl)-2-hydroxypropyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121085993
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121085546

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide (CID 65113257) is N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)(C)O.
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is KBSMUTQDBKYGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-8-4-5-9(13(15)16)6-10(8)19(17,18)12-7-11(2,3)14/h4-6,12,14H,7H2,1-3H3.
What are the key properties of N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide?
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 288.33 g/mol, XLogP of 0.95, 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)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 65113257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).