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

C9H5ClF3N3O2S2 — CID 1313303

IUPAC4-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)cc1
InChIInChI=1S/C9H5ClF3N3O2S2/c10-5-1-3-6(4-2-5)20(17,18)16-8-15-14-7(19-8)9(11,12)13/h1-4H,(H,15,16)
InChIKeySAUHBIPFUMQGGQ-UHFFFAOYSA-N
MW343.74 g/mol
LogP3.01
Rot. Bonds3

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

4-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 1313303) has the molecular formula C9H5ClF3N3O2S2 and a molecular weight of 343.74 g/mol. Its IUPAC name is 4-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID1313303
Molecular FormulaC9H5ClF3N3O2S2
Molecular Weight343.74 g/mol
Exact Mass342.95
IUPAC Name4-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)cc1
InChIInChI=1S/C9H5ClF3N3O2S2/c10-5-1-3-6(4-2-5)20(17,18)16-8-15-14-7(19-8)9(11,12)13/h1-4H,(H,15,16)
InChIKeySAUHBIPFUMQGGQ-UHFFFAOYSA-N
XLogP3.01
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.74
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 1313303) is 4-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is O=S(=O)(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is SAUHBIPFUMQGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3O2S2/c10-5-1-3-6(4-2-5)20(17,18)16-8-15-14-7(19-8)9(11,12)13/h1-4H,(H,15,16).
What are the key properties of 4-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 343.74 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 1313303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).