N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide

C12H18N2O5S — CID 115363056

IUPACN-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCC(C)(C)CO
InChIInChI=1S/C12H18N2O5S/c1-9-10(14(16)17)5-4-6-11(9)20(18,19)13-7-12(2,3)8-15/h4-6,13,15H,7-8H2,1-3H3
InChIKeyBJYHLWYDBCXUAZ-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.20
Rot. Bonds6

About N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide

N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 115363056) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
PubChem CID115363056
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCC(C)(C)CO
InChIInChI=1S/C12H18N2O5S/c1-9-10(14(16)17)5-4-6-11(9)20(18,19)13-7-12(2,3)8-15/h4-6,13,15H,7-8H2,1-3H3
InChIKeyBJYHLWYDBCXUAZ-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
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

2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide
CID 96538006
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide
CID 56541434
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
CID 103858939
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628675
N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
CID 120664804
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide (CID 115363056) is N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCC(C)(C)CO.
What is the InChIKey of N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is BJYHLWYDBCXUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-9-10(14(16)17)5-4-6-11(9)20(18,19)13-7-12(2,3)8-15/h4-6,13,15H,7-8H2,1-3H3.
What are the key properties of N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide?
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 115363056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).