N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide

C13H18N2O5S — CID 114631548

IUPACN-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CC(O)C1(C)C
InChIInChI=1S/C13H18N2O5S/c1-8-6-9(15(17)18)4-5-10(8)21(19,20)14-11-7-12(16)13(11,2)3/h4-6,11-12,14,16H,7H2,1-3H3
InChIKeyGBZDMFLANRWRSX-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.34
Rot. Bonds4

About N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide

N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide (PubChem CID 114631548) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide
PubChem CID114631548
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CC(O)C1(C)C
InChIInChI=1S/C13H18N2O5S/c1-8-6-9(15(17)18)4-5-10(8)21(19,20)14-11-7-12(16)13(11,2)3/h4-6,11-12,14,16H,7H2,1-3H3
InChIKeyGBZDMFLANRWRSX-UHFFFAOYSA-N
XLogP1.34
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
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'}

Analyze N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide 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

4-amino-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methylbenzenesulfonamide
CID 114628487
N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide
CID 97003937
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methylbenzenesulfonamide
CID 114631542
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoyl]-4-methylbenzoic acid
CID 114628921
4-amino-2-cyano-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 114628427
2-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 115753946
4-bromo-2-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 114631524
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 114631537
2-bromo-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 114631512
4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2,6-dimethylbenzenesulfonamide
CID 107327543

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide (CID 114631548) is N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CC(O)C1(C)C.
What is the InChIKey of N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide?
The InChIKey is GBZDMFLANRWRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8-6-9(15(17)18)4-5-10(8)21(19,20)14-11-7-12(16)13(11,2)3/h4-6,11-12,14,16H,7H2,1-3H3.
What are the key properties of N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide?
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide has a molecular weight of 314.36 g/mol, XLogP of 1.34, 4 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-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 114631548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).