N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide

C12H18N2O5S — CID 107681575

IUPACN-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)Nc1c(O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-12(2,3)7-8-20(18,19)13-11-9(14(16)17)5-4-6-10(11)15/h4-6,13,15H,7-8H2,1-3H3
InChIKeyYINRMVYNVDNALU-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.48
Rot. Bonds5

About N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide

N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide (PubChem CID 107681575) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide
PubChem CID107681575
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)Nc1c(O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-12(2,3)7-8-20(18,19)13-11-9(14(16)17)5-4-6-10(11)15/h4-6,13,15H,7-8H2,1-3H3
InChIKeyYINRMVYNVDNALU-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-N-(2-hydroxy-6-nitrophenyl)methanesulfonamide
CID 107681657
4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid
CID 107681703
1-hydroxy-3-nitro-2-(sulfamoylamino)benzene
CID 107681501
5-ethyl-N-(2-hydroxy-6-nitrophenyl)thiophene-2-sulfonamide
CID 107681550
N-(2-hydroxy-6-nitrophenyl)-1-methylimidazole-4-sulfonamide
CID 107681543
N-(2-hydroxy-6-nitrophenyl)-3-oxobutanamide
CID 107681107
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
2-(2-nitro-6-propylsulfonylanilino)ethanol
CID 11312262
N-(2-hydroxy-5-methylphenyl)-2-(2-nitrophenyl)ethanesulfonamide
CID 167907178
2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline
CID 79561264
2-bromo-N-(2-hydroxy-6-nitrophenyl)propanamide
CID 107906031
N-(6-fluoro-2-pyridinyl)-3,3-dimethylbutane-1-sulfonamide
CID 103522016

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide (CID 107681575) is N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide is CC(C)(C)CCS(=O)(=O)Nc1c(O)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is YINRMVYNVDNALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-12(2,3)7-8-20(18,19)13-11-9(14(16)17)5-4-6-10(11)15/h4-6,13,15H,7-8H2,1-3H3.
What are the key properties of N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide?
N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 302.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 107681575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).