N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide

C9H12N2O5S — CID 4145930

IUPACN-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCCO
InChIInChI=1S/C9H12N2O5S/c12-7-3-6-10-17(15,16)9-5-2-1-4-8(9)11(13)14/h1-2,4-5,10,12H,3,6-7H2
InChIKeyUYGHQVHALJJGDG-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.26
Rot. Bonds6

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

N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide (PubChem CID 4145930) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
PubChem CID4145930
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC NameN-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCCO
InChIInChI=1S/C9H12N2O5S/c12-7-3-6-10-17(15,16)9-5-2-1-4-8(9)11(13)14/h1-2,4-5,10,12H,3,6-7H2
InChIKeyUYGHQVHALJJGDG-UHFFFAOYSA-N
XLogP0.26
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-hydroxypropyl)-2-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-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
2-nitro-N-phenacylbenzenesulfonamide
CID 12517296
2-nitro-N-[2-[6-[2-[(2-nitrophenyl)sulfonylamino]ethyl]-2-pyridinyl]ethyl]benzenesulfonamide
CID 22506600
2-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768
N'-hydroxy-2-[(2-nitrophenyl)sulfonylamino]ethanimidamide
CID 135248443
3-amino-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]propanamide;hydrochloride
CID 119329222
prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10497545
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-nitrobenzenesulfonamide
CID 34108850

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide (CID 4145930) is N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCO.
What is the InChIKey of N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide?
The InChIKey is UYGHQVHALJJGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c12-7-3-6-10-17(15,16)9-5-2-1-4-8(9)11(13)14/h1-2,4-5,10,12H,3,6-7H2.
What are the key properties of N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide?
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide has a molecular weight of 260.27 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 4145930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).