4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide

C20H16F3N3O4S2 — CID 139319207

IUPAC4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(O)O)cs3)c3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C20H16F3N3O4S2/c21-20(22,23)13-3-6-15-12(7-11-1-4-14(5-2-11)32(24,29)30)9-26(17(15)8-13)19-25-16(10-31-19)18(27)28/h1-6,8-10,18,27-28H,7H2,(H2,24,29,30)
InChIKeyUSMYFISHBJOEOW-UHFFFAOYSA-N
MW483.49 g/mol
LogP3.33
Rot. Bonds5

About 4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide

4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide (PubChem CID 139319207) has the molecular formula C20H16F3N3O4S2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide
PubChem CID139319207
Molecular FormulaC20H16F3N3O4S2
Molecular Weight483.49 g/mol
Exact Mass483.05
IUPAC Name4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(O)O)cs3)c3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C20H16F3N3O4S2/c21-20(22,23)13-3-6-15-12(7-11-1-4-14(5-2-11)32(24,29)30)9-26(17(15)8-13)19-25-16(10-31-19)18(27)28/h1-6,8-10,18,27-28H,7H2,(H2,24,29,30)
InChIKeyUSMYFISHBJOEOW-UHFFFAOYSA-N
XLogP3.33
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide (CID 139319207) is 4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(O)O)cs3)c3cc(C(F)(F)F)ccc23)cc1.
What is the InChIKey of 4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide?
The InChIKey is USMYFISHBJOEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S2/c21-20(22,23)13-3-6-15-12(7-11-1-4-14(5-2-11)32(24,29)30)9-26(17(15)8-13)19-25-16(10-31-19)18(27)28/h1-6,8-10,18,27-28H,7H2,(H2,24,29,30).
What are the key properties of 4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide?
4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide has a molecular weight of 483.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(dihydroxymethyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)indol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 139319207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).