4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C23H23FN6O3S2 — CID 59465765

IUPAC4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nncs3)cc2)CC1)n1ccc2ccc(F)cc21
InChIInChI=1S/C23H23FN6O3S2/c1-16(30-9-8-17-2-3-18(24)14-21(17)30)22(31)29-12-10-28(11-13-29)19-4-6-20(7-5-19)35(32,33)27-23-26-25-15-34-23/h2-9,14-16H,10-13H2,1H3,(H,26,27)
InChIKeyIPGZWTAKWNXFAR-UHFFFAOYSA-N
MW514.61 g/mol
LogP3.34
Rot. Bonds6

About 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 59465765) has the molecular formula C23H23FN6O3S2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID59465765
Molecular FormulaC23H23FN6O3S2
Molecular Weight514.61 g/mol
Exact Mass514.13
IUPAC Name4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nncs3)cc2)CC1)n1ccc2ccc(F)cc21
InChIInChI=1S/C23H23FN6O3S2/c1-16(30-9-8-17-2-3-18(24)14-21(17)30)22(31)29-12-10-28(11-13-29)19-4-6-20(7-5-19)35(32,33)27-23-26-25-15-34-23/h2-9,14-16H,10-13H2,1H3,(H,26,27)
InChIKeyIPGZWTAKWNXFAR-UHFFFAOYSA-N
XLogP3.34
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 59465765) is 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nncs3)cc2)CC1)n1ccc2ccc(F)cc21.
What is the InChIKey of 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is IPGZWTAKWNXFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3S2/c1-16(30-9-8-17-2-3-18(24)14-21(17)30)22(31)29-12-10-28(11-13-29)19-4-6-20(7-5-19)35(32,33)27-23-26-25-15-34-23/h2-9,14-16H,10-13H2,1H3,(H,26,27).
What are the key properties of 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 514.61 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59465765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).