N-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide

C16H15FN2O5S — CID 137392187

IUPACN-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide
SMILESC=CC(C)(O)c1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1F
InChIInChI=1S/C16H15FN2O5S/c1-3-16(2,20)12-10-11(8-9-13(12)17)18-25(23,24)15-7-5-4-6-14(15)19(21)22/h3-10,18,20H,1H2,2H3
InChIKeyYMXIOAKUDQMGTE-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.93
Rot. Bonds6

About N-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide

N-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide (PubChem CID 137392187) has the molecular formula C16H15FN2O5S and a molecular weight of 366.37 g/mol. Its IUPAC name is N-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide
PubChem CID137392187
Molecular FormulaC16H15FN2O5S
Molecular Weight366.37 g/mol
Exact Mass366.07
IUPAC NameN-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide
SMILESC=CC(C)(O)c1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1F
InChIInChI=1S/C16H15FN2O5S/c1-3-16(2,20)12-10-11(8-9-13(12)17)18-25(23,24)15-7-5-4-6-14(15)19(21)22/h3-10,18,20H,1H2,2H3
InChIKeyYMXIOAKUDQMGTE-UHFFFAOYSA-N
XLogP2.93
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide
CID 115663224
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzenesulfonamide
CID 64787891
N-(3,5-dichlorophenyl)-2-nitrobenzenesulfonamide
CID 779344
N-(4-fluoro-3-nitrophenyl)benzenesulfonamide
CID 4599069
N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide
CID 53468341
N-(3-chlorophenyl)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 26979178
N-(4-bromo-3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 4876033
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 31075653
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 2176221

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide (CID 137392187) is N-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide is C=CC(C)(O)c1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1F.
What is the InChIKey of N-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide?
The InChIKey is YMXIOAKUDQMGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O5S/c1-3-16(2,20)12-10-11(8-9-13(12)17)18-25(23,24)15-7-5-4-6-14(15)19(21)22/h3-10,18,20H,1H2,2H3.
What are the key properties of N-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide?
N-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide has a molecular weight of 366.37 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(2-hydroxybut-3-en-2-yl)phenyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 137392187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).