4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide

C20H20FN3O2S2 — CID 130466738

IUPAC4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCc1ccc(-c2nnc([C@@H]3[C@@H](c4ccc(S(N)(=O)=O)cc4)C3(C)C)s2)c(F)c1
InChIInChI=1S/C20H20FN3O2S2/c1-11-4-9-14(15(21)10-11)18-23-24-19(27-18)17-16(20(17,2)3)12-5-7-13(8-6-12)28(22,25)26/h4-10,16-17H,1-3H3,(H2,22,25,26)/t16-,17+/m1/s1
InChIKeyUVMBSMJSWCTEDG-SJORKVTESA-N
MW417.53 g/mol
LogP4.21
Rot. Bonds4

About 4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide

4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide (PubChem CID 130466738) has the molecular formula C20H20FN3O2S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
PubChem CID130466738
Molecular FormulaC20H20FN3O2S2
Molecular Weight417.53 g/mol
Exact Mass417.10
IUPAC Name4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCc1ccc(-c2nnc([C@@H]3[C@@H](c4ccc(S(N)(=O)=O)cc4)C3(C)C)s2)c(F)c1
InChIInChI=1S/C20H20FN3O2S2/c1-11-4-9-14(15(21)10-11)18-23-24-19(27-18)17-16(20(17,2)3)12-5-7-13(8-6-12)28(22,25)26/h4-10,16-17H,1-3H3,(H2,22,25,26)/t16-,17+/m1/s1
InChIKeyUVMBSMJSWCTEDG-SJORKVTESA-N
XLogP4.21
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide (CID 130466738) is 4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide is Cc1ccc(-c2nnc([C@@H]3[C@@H](c4ccc(S(N)(=O)=O)cc4)C3(C)C)s2)c(F)c1.
What is the InChIKey of 4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The InChIKey is UVMBSMJSWCTEDG-SJORKVTESA-N. The full InChI is InChI=1S/C20H20FN3O2S2/c1-11-4-9-14(15(21)10-11)18-23-24-19(27-18)17-16(20(17,2)3)12-5-7-13(8-6-12)28(22,25)26/h4-10,16-17H,1-3H3,(H2,22,25,26)/t16-,17+/m1/s1.
What are the key properties of 4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-3-[5-(2-fluoro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide is sourced from PubChem (CID 130466738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).