N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide

C9H11FN2O6S — CID 65314454

IUPACN-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(F)c(S(=O)(=O)NC(CO)CO)c1
InChIInChI=1S/C9H11FN2O6S/c10-8-2-1-7(12(15)16)3-9(8)19(17,18)11-6(4-13)5-14/h1-3,6,11,13-14H,4-5H2
InChIKeyQLOHSQCCWHYXPG-UHFFFAOYSA-N
MW294.26 g/mol
LogP-0.63
Rot. Bonds6

About N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide

N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide (PubChem CID 65314454) has the molecular formula C9H11FN2O6S and a molecular weight of 294.26 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
PubChem CID65314454
Molecular FormulaC9H11FN2O6S
Molecular Weight294.26 g/mol
Exact Mass294.03
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(F)c(S(=O)(=O)NC(CO)CO)c1
InChIInChI=1S/C9H11FN2O6S/c10-8-2-1-7(12(15)16)3-9(8)19(17,18)11-6(4-13)5-14/h1-3,6,11,13-14H,4-5H2
InChIKeyQLOHSQCCWHYXPG-UHFFFAOYSA-N
XLogP-0.63
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-0.63
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-(1,3-dihydroxypropan-2-yl)-2-fluoro-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-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
CID 103918620
2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide
CID 106156998
(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]propanoic acid
CID 54991572
(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824112
N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 62092809
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide
CID 104982011
(2S,3R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104965162
(2R)-2-[(2-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80751484
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754825
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide
CID 64539787

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide (CID 65314454) is N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(F)c(S(=O)(=O)NC(CO)CO)c1.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide?
The InChIKey is QLOHSQCCWHYXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O6S/c10-8-2-1-7(12(15)16)3-9(8)19(17,18)11-6(4-13)5-14/h1-3,6,11,13-14H,4-5H2.
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide?
N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide has a molecular weight of 294.26 g/mol, XLogP of -0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide is sourced from PubChem (CID 65314454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).