2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide

C8H5Cl2F3N2O4S — CID 18373573

IUPAC2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NC(F)C(F)F)c1Cl
InChIInChI=1S/C8H5Cl2F3N2O4S/c9-3-1-2-4(15(16)17)5(10)6(3)20(18,19)14-8(13)7(11)12/h1-2,7-8,14H
InChIKeyNPQSWTOXKVQPOT-UHFFFAOYSA-N
MW353.11 g/mol
LogP2.74
Rot. Bonds5

About 2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide

2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 18373573) has the molecular formula C8H5Cl2F3N2O4S and a molecular weight of 353.11 g/mol. Its IUPAC name is 2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID18373573
Molecular FormulaC8H5Cl2F3N2O4S
Molecular Weight353.11 g/mol
Exact Mass351.93
IUPAC Name2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NC(F)C(F)F)c1Cl
InChIInChI=1S/C8H5Cl2F3N2O4S/c9-3-1-2-4(15(16)17)5(10)6(3)20(18,19)14-8(13)7(11)12/h1-2,7-8,14H
InChIKeyNPQSWTOXKVQPOT-UHFFFAOYSA-N
XLogP2.74
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.11
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide (CID 18373573) is 2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NC(F)C(F)F)c1Cl.
What is the InChIKey of 2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is NPQSWTOXKVQPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F3N2O4S/c9-3-1-2-4(15(16)17)5(10)6(3)20(18,19)14-8(13)7(11)12/h1-2,7-8,14H.
What are the key properties of 2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide?
2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 353.11 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 18373573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).