N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide

C11H17N3O5S — CID 104594085

IUPACN-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
SMILESCC(O)CNCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N3O5S/c1-9(15)8-12-6-7-13-20(18,19)11-4-2-10(3-5-11)14(16)17/h2-5,9,12-13,15H,6-8H2,1H3
InChIKeyGVHXWNVBIJOZPS-UHFFFAOYSA-N
MW303.34 g/mol
LogP-0.16
Rot. Bonds8

About N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide

N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 104594085) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
PubChem CID104594085
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC NameN-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
SMILESCC(O)CNCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N3O5S/c1-9(15)8-12-6-7-13-20(18,19)11-4-2-10(3-5-11)14(16)17/h2-5,9,12-13,15H,6-8H2,1H3
InChIKeyGVHXWNVBIJOZPS-UHFFFAOYSA-N
XLogP-0.16
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(2-hydroxypropylamino)ethyl]-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

N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide
CID 104594003
N-[2-(2-hydroxypropylamino)ethyl]-4-propylbenzenesulfonamide
CID 104594124
N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 119110475
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide
CID 104594019
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide
CID 5233001
N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide
CID 87024852
N-tert-butyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192795
3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide
CID 113430481
5-[2-(2-hydroxypropylamino)ethylsulfamoyl]-2-methylbenzamide
CID 104593933

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide (CID 104594085) is N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide is CC(O)CNCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is GVHXWNVBIJOZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-9(15)8-12-6-7-13-20(18,19)11-4-2-10(3-5-11)14(16)17/h2-5,9,12-13,15H,6-8H2,1H3.
What are the key properties of N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide?
N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 303.34 g/mol, XLogP of -0.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 104594085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).