N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide

C10H14FN3O5S — CID 64539787

IUPACN-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide
SMILESCC(O)C(N)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H14FN3O5S/c1-6(15)9(12)5-13-20(18,19)10-4-7(14(16)17)2-3-8(10)11/h2-4,6,9,13,15H,5,12H2,1H3
InChIKeyQKNRRCYOZZUMBG-UHFFFAOYSA-N
MW307.30 g/mol
LogP-0.28
Rot. Bonds6

About N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide

N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide (PubChem CID 64539787) has the molecular formula C10H14FN3O5S and a molecular weight of 307.30 g/mol. Its IUPAC name is N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide
PubChem CID64539787
Molecular FormulaC10H14FN3O5S
Molecular Weight307.30 g/mol
Exact Mass307.06
IUPAC NameN-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide
SMILESCC(O)C(N)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H14FN3O5S/c1-6(15)9(12)5-13-20(18,19)10-4-7(14(16)17)2-3-8(10)11/h2-4,6,9,13,15H,5,12H2,1H3
InChIKeyQKNRRCYOZZUMBG-UHFFFAOYSA-N
XLogP-0.28
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 5-0.28
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'}

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Related Compounds

N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide
CID 64540596
4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537671
(2S,3R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104965162
2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
CID 64539801
2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide
CID 65113170
2-hydrazinyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 43325298
(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]propanoic acid
CID 54991572
N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 62092809
N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 65314454
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol
CID 64540429
N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide
CID 62664263

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide (CID 64539787) is N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide is CC(O)C(N)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide?
The InChIKey is QKNRRCYOZZUMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O5S/c1-6(15)9(12)5-13-20(18,19)10-4-7(14(16)17)2-3-8(10)11/h2-4,6,9,13,15H,5,12H2,1H3.
What are the key properties of N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide?
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide has a molecular weight of 307.30 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide is sourced from PubChem (CID 64539787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).