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

C17H14ClF3N4O3S2 — CID 87944070

IUPAC3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
SMILESCl.Cn1ccc2c3nc(Nc4cc(S(N)(=O)=O)ccc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C17H13F3N4O3S2.ClH/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);1H
InChIKeySKIGNVRZZGEYSQ-UHFFFAOYSA-N
MW478.91 g/mol
LogP4.50
Rot. Bonds4

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

3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride (PubChem CID 87944070) has the molecular formula C17H14ClF3N4O3S2 and a molecular weight of 478.91 g/mol. Its IUPAC name is 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
PubChem CID87944070
Molecular FormulaC17H14ClF3N4O3S2
Molecular Weight478.91 g/mol
Exact Mass478.01
IUPAC Name3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
SMILESCl.Cn1ccc2c3nc(Nc4cc(S(N)(=O)=O)ccc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C17H13F3N4O3S2.ClH/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);1H
InChIKeySKIGNVRZZGEYSQ-UHFFFAOYSA-N
XLogP4.50
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.50
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;hydrochloride?
The IUPAC name of 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride (CID 87944070) is 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is SKIGNVRZZGEYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S2.ClH/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);1H.
What are the key properties of 3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride has a molecular weight of 478.91 g/mol, XLogP of 4.50, 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;hydrochloride is sourced from PubChem (CID 87944070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).