N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide

C10H12F2N2O6S — CID 104858875

IUPACN-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(F)(F)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12F2N2O6S/c1-20-7-2-3-9(8(4-7)14(16)17)21(18,19)13-5-10(11,12)6-15/h2-4,13,15H,5-6H2,1H3
InChIKeyBHQLIVCAOMYYGL-UHFFFAOYSA-N
MW326.28 g/mol
LogP0.51
Rot. Bonds7

About N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide

N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 104858875) has the molecular formula C10H12F2N2O6S and a molecular weight of 326.28 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID104858875
Molecular FormulaC10H12F2N2O6S
Molecular Weight326.28 g/mol
Exact Mass326.04
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(F)(F)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12F2N2O6S/c1-20-7-2-3-9(8(4-7)14(16)17)21(18,19)13-5-10(11,12)6-15/h2-4,13,15H,5-6H2,1H3
InChIKeyBHQLIVCAOMYYGL-UHFFFAOYSA-N
XLogP0.51
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 50.51
H-Bond Donors ≤ 52
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-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43501926
N-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 31068808
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 66007171
N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 115754543
N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31068793
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
CID 79245918
2-[(4-methoxy-2-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60713550
N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 63297229
N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide
CID 3771736

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide (CID 104858875) is N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(F)(F)CO)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is BHQLIVCAOMYYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O6S/c1-20-7-2-3-9(8(4-7)14(16)17)21(18,19)13-5-10(11,12)6-15/h2-4,13,15H,5-6H2,1H3.
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide?
N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 326.28 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 104858875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).