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

C17H16FN3O4S2 — CID 122529265

IUPACN-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1NS(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc21
InChIInChI=1S/C17H16FN3O4S2/c1-26(22,23)20-9-16-13-6-10(2-5-17(13)27(24,25)21-16)14-8-19-15-7-11(18)3-4-12(14)15/h2-8,16,19-21H,9H2,1H3
InChIKeyKDNGDUUXYHSTBP-UHFFFAOYSA-N
MW409.46 g/mol
LogP1.86
Rot. Bonds4

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

N-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]methyl]methanesulfonamide (PubChem CID 122529265) has the molecular formula C17H16FN3O4S2 and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]methyl]methanesulfonamide
PubChem CID122529265
Molecular FormulaC17H16FN3O4S2
Molecular Weight409.46 g/mol
Exact Mass409.06
IUPAC NameN-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1NS(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc21
InChIInChI=1S/C17H16FN3O4S2/c1-26(22,23)20-9-16-13-6-10(2-5-17(13)27(24,25)21-16)14-8-19-15-7-11(18)3-4-12(14)15/h2-8,16,19-21H,9H2,1H3
InChIKeyKDNGDUUXYHSTBP-UHFFFAOYSA-N
XLogP1.86
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]methyl]methanesulfonamide (CID 122529265) is N-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1NS(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc21.
What is the InChIKey of N-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]methyl]methanesulfonamide?
The InChIKey is KDNGDUUXYHSTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S2/c1-26(22,23)20-9-16-13-6-10(2-5-17(13)27(24,25)21-16)14-8-19-15-7-11(18)3-4-12(14)15/h2-8,16,19-21H,9H2,1H3.
What are the key properties of N-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]methyl]methanesulfonamide?
N-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]methyl]methanesulfonamide has a molecular weight of 409.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 122529265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).