2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide

C18H18FN3O4S2 — CID 122529269

IUPAC2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide
SMILESCC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1CCS(N)(=O)=O
InChIInChI=1S/C18H18FN3O4S2/c1-11-15-8-12(16-10-21-17-9-13(19)3-4-14(16)17)2-5-18(15)28(25,26)22(11)6-7-27(20,23)24/h2-5,8-11,21H,6-7H2,1H3,(H2,20,23,24)
InChIKeyASNVRAUVNPTTIK-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.33
Rot. Bonds4

About 2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide

2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide (PubChem CID 122529269) has the molecular formula C18H18FN3O4S2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide
PubChem CID122529269
Molecular FormulaC18H18FN3O4S2
Molecular Weight423.49 g/mol
Exact Mass423.07
IUPAC Name2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide
SMILESCC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1CCS(N)(=O)=O
InChIInChI=1S/C18H18FN3O4S2/c1-11-15-8-12(16-10-21-17-9-13(19)3-4-14(16)17)2-5-18(15)28(25,26)22(11)6-7-27(20,23)24/h2-5,8-11,21H,6-7H2,1H3,(H2,20,23,24)
InChIKeyASNVRAUVNPTTIK-UHFFFAOYSA-N
XLogP2.33
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide?
The IUPAC name of 2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide (CID 122529269) is 2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide.
What is the SMILES notation for 2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide?
The canonical SMILES for 2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide is CC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1CCS(N)(=O)=O.
What is the InChIKey of 2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide?
The InChIKey is ASNVRAUVNPTTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S2/c1-11-15-8-12(16-10-21-17-9-13(19)3-4-14(16)17)2-5-18(15)28(25,26)22(11)6-7-27(20,23)24/h2-5,8-11,21H,6-7H2,1H3,(H2,20,23,24).
What are the key properties of 2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide?
2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide has a molecular weight of 423.49 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanesulfonamide is sourced from PubChem (CID 122529269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).