N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide

C9H13N3O5S — CID 5233001

IUPACN-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide
SMILESNCC(O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H13N3O5S/c10-5-8(13)6-11-18(16,17)9-3-1-7(2-4-9)12(14)15/h1-4,8,11,13H,5-6,10H2
InChIKeyAXNOEQAVYCPIIU-UHFFFAOYSA-N
MW275.29 g/mol
LogP-0.81
Rot. Bonds6

About N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide

N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide (PubChem CID 5233001) has the molecular formula C9H13N3O5S and a molecular weight of 275.29 g/mol. Its IUPAC name is N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide
PubChem CID5233001
Molecular FormulaC9H13N3O5S
Molecular Weight275.29 g/mol
Exact Mass275.06
IUPAC NameN-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide
SMILESNCC(O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H13N3O5S/c10-5-8(13)6-11-18(16,17)9-3-1-7(2-4-9)12(14)15/h1-4,8,11,13H,5-6,10H2
InChIKeyAXNOEQAVYCPIIU-UHFFFAOYSA-N
XLogP-0.81
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
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-(3-amino-2-hydroxypropyl)-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-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide
CID 43606335
N-[(2S)-2-amino-2-cyclopropylethyl]-4-nitrobenzenesulfonamide
CID 99625428
N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 104594085
N-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-4-nitrobenzenesulfonamide
CID 102291729
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
(2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
CID 118334855
N-(2-amino-2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 119988012
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024
N-(2-hydroxypentyl)-3-nitrobenzenesulfonamide
CID 104626179
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide
CID 104626172

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide (CID 5233001) is N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide is NCC(O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide?
The InChIKey is AXNOEQAVYCPIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5S/c10-5-8(13)6-11-18(16,17)9-3-1-7(2-4-9)12(14)15/h1-4,8,11,13H,5-6,10H2.
What are the key properties of N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide?
N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide has a molecular weight of 275.29 g/mol, XLogP of -0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 5233001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).