N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide

C12H18N2O5S — CID 104626488

IUPACN-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide
SMILESCC(C)(O)C(C)(C)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5S/c1-11(2,12(3,4)15)13-20(18,19)10-7-5-6-9(8-10)14(16)17/h5-8,13,15H,1-4H3
InChIKeyBMALFGCXMQHFEA-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.42
Rot. Bonds5

About N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide

N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide (PubChem CID 104626488) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide
PubChem CID104626488
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide
SMILESCC(C)(O)C(C)(C)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5S/c1-11(2,12(3,4)15)13-20(18,19)10-7-5-6-9(8-10)14(16)17/h5-8,13,15H,1-4H3
InChIKeyBMALFGCXMQHFEA-UHFFFAOYSA-N
XLogP1.42
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.42
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)-3-nitrobenzenesulfonamide
CID 65112756
silver 3-nitrobenzenesulfonate
CID 139842266
N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
N-[tert-butyl(diphenyl)silyl]-3-nitrobenzenesulfonamide
CID 163394106
3-nitrobenzenesulfonic acid
CID 7387
(2S)-2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 30080051
2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 16785952
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 104626574
azane;3-nitrobenzenesulfonic acid
CID 158094440

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide (CID 104626488) is N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide is CC(C)(O)C(C)(C)NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide?
The InChIKey is BMALFGCXMQHFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-11(2,12(3,4)15)13-20(18,19)10-7-5-6-9(8-10)14(16)17/h5-8,13,15H,1-4H3.
What are the key properties of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide?
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 104626488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).