3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide

C17H13F3N4O3S2 — CID 87944071

IUPAC3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCn1ccc2c3nc(Nc4cc(S(N)(=O)=O)ccc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C17H13F3N4O3S2/c1-24-7-6-10-12(24)3-5-14-15(10)23-16(28-14)22-11-8-9(29(21,25)26)2-4-13(11)27-17(18,19)20/h2-8H,1H3,(H,22,23)(H2,21,25,26)
InChIKeyVREYFGDDERMKSZ-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.08
Rot. Bonds4

About 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide

3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 87944071) has the molecular formula C17H13F3N4O3S2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID87944071
Molecular FormulaC17H13F3N4O3S2
Molecular Weight442.44 g/mol
Exact Mass442.04
IUPAC Name3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCn1ccc2c3nc(Nc4cc(S(N)(=O)=O)ccc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C17H13F3N4O3S2/c1-24-7-6-10-12(24)3-5-14-15(10)23-16(28-14)22-11-8-9(29(21,25)26)2-4-13(11)27-17(18,19)20/h2-8H,1H3,(H,22,23)(H2,21,25,26)
InChIKeyVREYFGDDERMKSZ-UHFFFAOYSA-N
XLogP4.08
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide (CID 87944071) is 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide is Cn1ccc2c3nc(Nc4cc(S(N)(=O)=O)ccc4OC(F)(F)F)sc3ccc21.
What is the InChIKey of 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is VREYFGDDERMKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S2/c1-24-7-6-10-12(24)3-5-14-15(10)23-16(28-14)22-11-8-9(29(21,25)26)2-4-13(11)27-17(18,19)20/h2-8H,1H3,(H,22,23)(H2,21,25,26).
What are the key properties of 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide?
3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 442.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 87944071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).