N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide

C11H17N3O5S — CID 104554212

IUPACN-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C(C)CO
InChIInChI=1S/C11H17N3O5S/c1-8(7-15)13(3)20(18,19)11-6-9(14(16)17)4-5-10(11)12-2/h4-6,8,12,15H,7H2,1-3H3
InChIKeyYXWQBMXZNZKHNQ-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.64
Rot. Bonds6

About N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide

N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide (PubChem CID 104554212) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
PubChem CID104554212
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC NameN-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C(C)CO
InChIInChI=1S/C11H17N3O5S/c1-8(7-15)13(3)20(18,19)11-6-9(14(16)17)4-5-10(11)12-2/h4-6,8,12,15H,7H2,1-3H3
InChIKeyYXWQBMXZNZKHNQ-UHFFFAOYSA-N
XLogP0.64
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.64
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-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-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

N-methyl-2-(methylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide
CID 62146287
2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 104554239
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539
N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62144145
N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 115776368
2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
CID 62150589
N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 62147014
N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62153273
N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158813
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765
N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 62145933
N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide (CID 104554212) is N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide is CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C(C)CO.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide?
The InChIKey is YXWQBMXZNZKHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-8(7-15)13(3)20(18,19)11-6-9(14(16)17)4-5-10(11)12-2/h4-6,8,12,15H,7H2,1-3H3.
What are the key properties of N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide?
N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide has a molecular weight of 303.34 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 104554212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).