4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C25H26FN5O3S2 — CID 24872128

IUPAC4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cc2cc(F)ccc2n1CC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1C
InChIInChI=1S/C25H26FN5O3S2/c1-17-13-19-14-20(26)3-8-23(19)31(17)16-24(32)30-11-10-29(15-18(30)2)21-4-6-22(7-5-21)36(33,34)28-25-27-9-12-35-25/h3-9,12-14,18H,10-11,15-16H2,1-2H3,(H,27,28)/t18-/m0/s1
InChIKeyALLVFGPTGVIJMO-SFHVURJKSA-N
MW527.65 g/mol
LogP4.08
Rot. Bonds6

About 4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 24872128) has the molecular formula C25H26FN5O3S2 and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID24872128
Molecular FormulaC25H26FN5O3S2
Molecular Weight527.65 g/mol
Exact Mass527.15
IUPAC Name4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cc2cc(F)ccc2n1CC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1C
InChIInChI=1S/C25H26FN5O3S2/c1-17-13-19-14-20(26)3-8-23(19)31(17)16-24(32)30-11-10-29(15-18(30)2)21-4-6-22(7-5-21)36(33,34)28-25-27-9-12-35-25/h3-9,12-14,18H,10-11,15-16H2,1-2H3,(H,27,28)/t18-/m0/s1
InChIKeyALLVFGPTGVIJMO-SFHVURJKSA-N
XLogP4.08
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 24872128) is 4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1cc2cc(F)ccc2n1CC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1C.
What is the InChIKey of 4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is ALLVFGPTGVIJMO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26FN5O3S2/c1-17-13-19-14-20(26)3-8-23(19)31(17)16-24(32)30-11-10-29(15-18(30)2)21-4-6-22(7-5-21)36(33,34)28-25-27-9-12-35-25/h3-9,12-14,18H,10-11,15-16H2,1-2H3,(H,27,28)/t18-/m0/s1.
What are the key properties of 4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 527.65 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-[2-(5-fluoro-2-methylindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 24872128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).