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

C25H26FN5O3S2 — CID 24872130

IUPAC4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@@H](C)n1ccc2c(F)cccc21
InChIInChI=1S/C25H26FN5O3S2/c1-17-16-29(19-6-8-20(9-7-19)36(33,34)28-25-27-11-15-35-25)13-14-30(17)24(32)18(2)31-12-10-21-22(26)4-3-5-23(21)31/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,27,28)/t17-,18-/m1/s1
InChIKeyJTUOKFYFCWYYON-QZTJIDSGSA-N
MW527.65 g/mol
LogP4.34
Rot. Bonds6

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

4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 24872130) has the molecular formula C25H26FN5O3S2 and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID24872130
Molecular FormulaC25H26FN5O3S2
Molecular Weight527.65 g/mol
Exact Mass527.15
IUPAC Name4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@@H](C)n1ccc2c(F)cccc21
InChIInChI=1S/C25H26FN5O3S2/c1-17-16-29(19-6-8-20(9-7-19)36(33,34)28-25-27-11-15-35-25)13-14-30(17)24(32)18(2)31-12-10-21-22(26)4-3-5-23(21)31/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,27,28)/t17-,18-/m1/s1
InChIKeyJTUOKFYFCWYYON-QZTJIDSGSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 24872130) is 4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@@H](C)n1ccc2c(F)cccc21.
What is the InChIKey of 4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is JTUOKFYFCWYYON-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H26FN5O3S2/c1-17-16-29(19-6-8-20(9-7-19)36(33,34)28-25-27-11-15-35-25)13-14-30(17)24(32)18(2)31-12-10-21-22(26)4-3-5-23(21)31/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,27,28)/t17-,18-/m1/s1.
What are the key properties of 4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 527.65 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 24872130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).