2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide

C14H12F3N3O5S — CID 34139784

IUPAC2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C14H12F3N3O5S/c15-14(16,17)9-25-13-10(4-3-7-18-13)8-19-26(23,24)12-6-2-1-5-11(12)20(21)22/h1-7,19H,8-9H2
InChIKeyNZRXJVZUTDAEQS-UHFFFAOYSA-N
MW391.33 g/mol
LogP2.41
Rot. Bonds7

About 2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide

2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide (PubChem CID 34139784) has the molecular formula C14H12F3N3O5S and a molecular weight of 391.33 g/mol. Its IUPAC name is 2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide
PubChem CID34139784
Molecular FormulaC14H12F3N3O5S
Molecular Weight391.33 g/mol
Exact Mass391.04
IUPAC Name2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C14H12F3N3O5S/c15-14(16,17)9-25-13-10(4-3-7-18-13)8-19-26(23,24)12-6-2-1-5-11(12)20(21)22/h1-7,19H,8-9H2
InChIKeyNZRXJVZUTDAEQS-UHFFFAOYSA-N
XLogP2.41
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
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-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3768703
N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
CID 177397515
N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 35389866
2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 38258386
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22209381
2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897073
2-nitro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]benzenesulfonamide
CID 55904944
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 46424299
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834025
1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
CID 35672961

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide (CID 34139784) is 2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cccnc1OCC(F)(F)F.
What is the InChIKey of 2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide?
The InChIKey is NZRXJVZUTDAEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O5S/c15-14(16,17)9-25-13-10(4-3-7-18-13)8-19-26(23,24)12-6-2-1-5-11(12)20(21)22/h1-7,19H,8-9H2.
What are the key properties of 2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide?
2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide has a molecular weight of 391.33 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide is sourced from PubChem (CID 34139784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).