N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide

C12H16N2O6S — CID 63298724

IUPACN-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)C1CC1
InChIInChI=1S/C12H16N2O6S/c1-20-11-5-4-9(14(16)17)6-12(11)21(18,19)13-7-10(15)8-2-3-8/h4-6,8,10,13,15H,2-3,7H2,1H3
InChIKeyQPGGNQXEQVHOLG-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.65
Rot. Bonds7

About N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide

N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide (PubChem CID 63298724) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide
PubChem CID63298724
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC NameN-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)C1CC1
InChIInChI=1S/C12H16N2O6S/c1-20-11-5-4-9(14(16)17)6-12(11)21(18,19)13-7-10(15)8-2-3-8/h4-6,8,10,13,15H,2-3,7H2,1H3
InChIKeyQPGGNQXEQVHOLG-UHFFFAOYSA-N
XLogP0.65
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-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

2-methoxy-5-nitro-N-propylbenzenesulfonamide
CID 43213176
4-amino-N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxybenzenesulfonamide
CID 63294130
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]propanoic acid
CID 28544839
2-methoxy-N-[(2-methylpropan-2-yl)oxy]-5-nitrobenzenesulfonamide
CID 82723411
N-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 115754448
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 47034019
N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 52539329
2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide
CID 46457579
N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092817
N-(4-cyclopentyloxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 35548357
N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822435
N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 115776368

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide (CID 63298724) is N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)C1CC1.
What is the InChIKey of N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide?
The InChIKey is QPGGNQXEQVHOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-20-11-5-4-9(14(16)17)6-12(11)21(18,19)13-7-10(15)8-2-3-8/h4-6,8,10,13,15H,2-3,7H2,1H3.
What are the key properties of N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide?
N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide has a molecular weight of 316.34 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxy-5-nitrobenzenesulfonamide is sourced from PubChem (CID 63298724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).