4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C9H5F3N4O4S2 — CID 2175392

IUPAC4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C9H5F3N4O4S2/c10-9(11,12)7-13-14-8(21-7)15-22(19,20)6-3-1-5(2-4-6)16(17)18/h1-4H,(H,14,15)
InChIKeyWOINHOPRXCUJBU-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.27
Rot. Bonds4

About 4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 2175392) has the molecular formula C9H5F3N4O4S2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID2175392
Molecular FormulaC9H5F3N4O4S2
Molecular Weight354.29 g/mol
Exact Mass353.97
IUPAC Name4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C9H5F3N4O4S2/c10-9(11,12)7-13-14-8(21-7)15-22(19,20)6-3-1-5(2-4-6)16(17)18/h1-4H,(H,14,15)
InChIKeyWOINHOPRXCUJBU-UHFFFAOYSA-N
XLogP2.27
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 2175392) is 4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of 4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is WOINHOPRXCUJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O4S2/c10-9(11,12)7-13-14-8(21-7)15-22(19,20)6-3-1-5(2-4-6)16(17)18/h1-4H,(H,14,15).
What are the key properties of 4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 354.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 2175392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).