2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide

C14H10F4N2O5S — CID 3763224

IUPAC2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C14H10F4N2O5S/c15-13(16)14(17,18)25-10-5-3-4-9(8-10)19-26(23,24)12-7-2-1-6-11(12)20(21)22/h1-8,13,19H
InChIKeyQXORTNKIOPZWCC-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.63
Rot. Bonds7

About 2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide

2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide (PubChem CID 3763224) has the molecular formula C14H10F4N2O5S and a molecular weight of 394.30 g/mol. Its IUPAC name is 2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide
PubChem CID3763224
Molecular FormulaC14H10F4N2O5S
Molecular Weight394.30 g/mol
Exact Mass394.02
IUPAC Name2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C14H10F4N2O5S/c15-13(16)14(17,18)25-10-5-3-4-9(8-10)19-26(23,24)12-7-2-1-6-11(12)20(21)22/h1-8,13,19H
InChIKeyQXORTNKIOPZWCC-UHFFFAOYSA-N
XLogP3.63
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide
CID 3861332
1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 31075653
2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
CID 12807399
2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 52699412
[3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid
CID 52939995
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-(3,5-dichlorophenyl)-2-nitrobenzenesulfonamide
CID 779344
2-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 4142655
N-(3-chlorophenyl)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 26979178
N-(4-bromo-3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 4876033

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide (CID 3763224) is 2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide?
The InChIKey is QXORTNKIOPZWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2O5S/c15-13(16)14(17,18)25-10-5-3-4-9(8-10)19-26(23,24)12-7-2-1-6-11(12)20(21)22/h1-8,13,19H.
What are the key properties of 2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide?
2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide has a molecular weight of 394.30 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 3763224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).