N-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide

C21H23N3O2S2 — CID 58731243

IUPACN-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide
SMILESCCC(CC)(c1ccc2ncsc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIInChI=1S/C21H23N3O2S2/c1-4-21(5-2,14-9-10-17-19(11-14)27-13-23-17)16-12-22-20-15(16)7-6-8-18(20)24-28(3,25)26/h6-13,22,24H,4-5H2,1-3H3
InChIKeyVEDMXEFWUSKMSY-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.26
Rot. Bonds6

About N-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide

N-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide (PubChem CID 58731243) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide
PubChem CID58731243
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC NameN-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide
SMILESCCC(CC)(c1ccc2ncsc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIInChI=1S/C21H23N3O2S2/c1-4-21(5-2,14-9-10-17-19(11-14)27-13-23-17)16-12-22-20-15(16)7-6-8-18(20)24-28(3,25)26/h6-13,22,24H,4-5H2,1-3H3
InChIKeyVEDMXEFWUSKMSY-UHFFFAOYSA-N
XLogP5.26
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide (CID 58731243) is N-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide is CCC(CC)(c1ccc2ncsc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12.
What is the InChIKey of N-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide?
The InChIKey is VEDMXEFWUSKMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-4-21(5-2,14-9-10-17-19(11-14)27-13-23-17)16-12-22-20-15(16)7-6-8-18(20)24-28(3,25)26/h6-13,22,24H,4-5H2,1-3H3.
What are the key properties of N-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide?
N-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide has a molecular weight of 413.57 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1,3-benzothiazol-6-yl)pentan-3-yl]-1H-indol-7-yl]methanesulfonamide is sourced from PubChem (CID 58731243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).