3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide

C16H14F4N2O5S — CID 2974389

IUPAC3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(COCC(F)(F)C(F)F)cc2)c1
InChIInChI=1S/C16H14F4N2O5S/c17-15(18)16(19,20)10-27-9-11-4-6-12(7-5-11)21-28(25,26)14-3-1-2-13(8-14)22(23)24/h1-8,15,21H,9-10H2
InChIKeyPKDPLSJTUVEFDJ-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.81
Rot. Bonds9

About 3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide

3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide (PubChem CID 2974389) has the molecular formula C16H14F4N2O5S and a molecular weight of 422.36 g/mol. Its IUPAC name is 3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide
PubChem CID2974389
Molecular FormulaC16H14F4N2O5S
Molecular Weight422.36 g/mol
Exact Mass422.06
IUPAC Name3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(COCC(F)(F)C(F)F)cc2)c1
InChIInChI=1S/C16H14F4N2O5S/c17-15(18)16(19,20)10-27-9-11-4-6-12(7-5-11)21-28(25,26)14-3-1-2-13(8-14)22(23)24/h1-8,15,21H,9-10H2
InChIKeyPKDPLSJTUVEFDJ-UHFFFAOYSA-N
XLogP3.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide (CID 2974389) is 3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(COCC(F)(F)C(F)F)cc2)c1.
What is the InChIKey of 3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide?
The InChIKey is PKDPLSJTUVEFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N2O5S/c17-15(18)16(19,20)10-27-9-11-4-6-12(7-5-11)21-28(25,26)14-3-1-2-13(8-14)22(23)24/h1-8,15,21H,9-10H2.
What are the key properties of 3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide?
3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide has a molecular weight of 422.36 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 2974389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).