4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C24H25ClN6O3S2 — CID 59466431

IUPAC4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCc1cc2cc(Cl)ccc2n1C(C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nncs3)cc2)CC1
InChIInChI=1S/C24H25ClN6O3S2/c1-16-13-18-14-19(25)3-8-22(18)31(16)17(2)23(32)30-11-9-29(10-12-30)20-4-6-21(7-5-20)36(33,34)28-24-27-26-15-35-24/h3-8,13-15,17H,9-12H2,1-2H3,(H,27,28)
InChIKeyNTFVNSIIIPKAPM-UHFFFAOYSA-N
MW545.09 g/mol
LogP4.17
Rot. Bonds6

About 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 59466431) has the molecular formula C24H25ClN6O3S2 and a molecular weight of 545.09 g/mol. Its IUPAC name is 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID59466431
Molecular FormulaC24H25ClN6O3S2
Molecular Weight545.09 g/mol
Exact Mass544.11
IUPAC Name4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCc1cc2cc(Cl)ccc2n1C(C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nncs3)cc2)CC1
InChIInChI=1S/C24H25ClN6O3S2/c1-16-13-18-14-19(25)3-8-22(18)31(16)17(2)23(32)30-11-9-29(10-12-30)20-4-6-21(7-5-20)36(33,34)28-24-27-26-15-35-24/h3-8,13-15,17H,9-12H2,1-2H3,(H,27,28)
InChIKeyNTFVNSIIIPKAPM-UHFFFAOYSA-N
XLogP4.17
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.09
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 59466431) is 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is Cc1cc2cc(Cl)ccc2n1C(C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nncs3)cc2)CC1.
What is the InChIKey of 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is NTFVNSIIIPKAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O3S2/c1-16-13-18-14-19(25)3-8-22(18)31(16)17(2)23(32)30-11-9-29(10-12-30)20-4-6-21(7-5-20)36(33,34)28-24-27-26-15-35-24/h3-8,13-15,17H,9-12H2,1-2H3,(H,27,28).
What are the key properties of 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 545.09 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59466431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).