4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C24H22FN5O4S2 — CID 24872376

IUPAC4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2c(F)cccc21
InChIInChI=1S/C24H22FN5O4S2/c1-16(29-11-9-19-20(25)3-2-4-21(19)29)23(32)28-12-13-30(22(31)15-28)17-5-7-18(8-6-17)36(33,34)27-24-26-10-14-35-24/h2-11,14,16H,12-13,15H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyRZHZWJKVCROFKF-INIZCTEOSA-N
MW527.60 g/mol
LogP3.47
Rot. Bonds6

About 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 24872376) has the molecular formula C24H22FN5O4S2 and a molecular weight of 527.60 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID24872376
Molecular FormulaC24H22FN5O4S2
Molecular Weight527.60 g/mol
Exact Mass527.11
IUPAC Name4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2c(F)cccc21
InChIInChI=1S/C24H22FN5O4S2/c1-16(29-11-9-19-20(25)3-2-4-21(19)29)23(32)28-12-13-30(22(31)15-28)17-5-7-18(8-6-17)36(33,34)27-24-26-10-14-35-24/h2-11,14,16H,12-13,15H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyRZHZWJKVCROFKF-INIZCTEOSA-N
XLogP3.47
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 24872376) is 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2c(F)cccc21.
What is the InChIKey of 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is RZHZWJKVCROFKF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22FN5O4S2/c1-16(29-11-9-19-20(25)3-2-4-21(19)29)23(32)28-12-13-30(22(31)15-28)17-5-7-18(8-6-17)36(33,34)27-24-26-10-14-35-24/h2-11,14,16H,12-13,15H2,1H3,(H,26,27)/t16-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 527.60 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 24872376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).