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

C25H25FN4O3S2 — CID 24872126

IUPAC4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)n1ccc2c(F)cccc21
InChIInChI=1S/C25H25FN4O3S2/c1-17(30-15-11-21-22(26)3-2-4-23(21)30)24(31)29-13-9-19(10-14-29)18-5-7-20(8-6-18)35(32,33)28-25-27-12-16-34-25/h2-8,11-12,15-17,19H,9-10,13-14H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyOHVJKNYNXXSGCB-QGZVFWFLSA-N
MW512.63 g/mol
LogP5.00
Rot. Bonds6

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

4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 24872126) has the molecular formula C25H25FN4O3S2 and a molecular weight of 512.63 g/mol. Its IUPAC name is 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID24872126
Molecular FormulaC25H25FN4O3S2
Molecular Weight512.63 g/mol
Exact Mass512.14
IUPAC Name4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)n1ccc2c(F)cccc21
InChIInChI=1S/C25H25FN4O3S2/c1-17(30-15-11-21-22(26)3-2-4-23(21)30)24(31)29-13-9-19(10-14-29)18-5-7-20(8-6-18)35(32,33)28-25-27-12-16-34-25/h2-8,11-12,15-17,19H,9-10,13-14H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyOHVJKNYNXXSGCB-QGZVFWFLSA-N
XLogP5.00
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 24872126) is 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)n1ccc2c(F)cccc21.
What is the InChIKey of 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is OHVJKNYNXXSGCB-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25FN4O3S2/c1-17(30-15-11-21-22(26)3-2-4-23(21)30)24(31)29-13-9-19(10-14-29)18-5-7-20(8-6-18)35(32,33)28-25-27-12-16-34-25/h2-8,11-12,15-17,19H,9-10,13-14H2,1H3,(H,27,28)/t17-/m1/s1.
What are the key properties of 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 512.63 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 24872126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).