2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C10H10ClF3N2O4S — CID 61072304

IUPAC2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCN(CC(F)(F)F)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H10ClF3N2O4S/c1-2-15(6-10(12,13)14)21(19,20)9-5-7(16(17)18)3-4-8(9)11/h3-5H,2,6H2,1H3
InChIKeyNNSNEODPMSOINL-UHFFFAOYSA-N
MW346.71 g/mol
LogP2.82
Rot. Bonds5

About 2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 61072304) has the molecular formula C10H10ClF3N2O4S and a molecular weight of 346.71 g/mol. Its IUPAC name is 2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID61072304
Molecular FormulaC10H10ClF3N2O4S
Molecular Weight346.71 g/mol
Exact Mass346.00
IUPAC Name2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCN(CC(F)(F)F)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H10ClF3N2O4S/c1-2-15(6-10(12,13)14)21(19,20)9-5-7(16(17)18)3-4-8(9)11/h3-5H,2,6H2,1H3
InChIKeyNNSNEODPMSOINL-UHFFFAOYSA-N
XLogP2.82
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.71
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 61072304) is 2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CCN(CC(F)(F)F)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is NNSNEODPMSOINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O4S/c1-2-15(6-10(12,13)14)21(19,20)9-5-7(16(17)18)3-4-8(9)11/h3-5H,2,6H2,1H3.
What are the key properties of 2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 346.71 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 61072304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).