4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C37H40FN9O5S4 — CID 158515528

IUPAC4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESC[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2c(F)cccc21.O=S(=O)(Nc1ncns1)c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C24H24FN5O3S2.C13H16N4O2S2/c1-16(30-14-11-20-21(25)3-2-4-22(20)30)23(31)29-12-9-18(10-13-29)17-5-7-19(8-6-17)35(32,33)28-24-26-15-27-34-24;18-21(19,17-13-15-9-16-20-13)12-3-1-10(2-4-12)11-5-7-14-8-6-11/h2-8,11,14-16,18H,9-10,12-13H2,1H3,(H,26,27,28);1-4,9,11,14H,5-8H2,(H,15,16,17)/t16-;/m1./s1
InChIKeyHLORWVUKDXBANL-PKLMIRHRSA-N
MW838.05 g/mol
LogP6.21
Rot. Bonds10

About 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 158515528) has the molecular formula C37H40FN9O5S4 and a molecular weight of 838.05 g/mol. Its IUPAC name is 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID158515528
Molecular FormulaC37H40FN9O5S4
Molecular Weight838.05 g/mol
Exact Mass837.20
IUPAC Name4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESC[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2c(F)cccc21.O=S(=O)(Nc1ncns1)c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C24H24FN5O3S2.C13H16N4O2S2/c1-16(30-14-11-20-21(25)3-2-4-22(20)30)23(31)29-12-9-18(10-13-29)17-5-7-19(8-6-17)35(32,33)28-24-26-15-27-34-24;18-21(19,17-13-15-9-16-20-13)12-3-1-10(2-4-12)11-5-7-14-8-6-11/h2-8,11,14-16,18H,9-10,12-13H2,1H3,(H,26,27,28);1-4,9,11,14H,5-8H2,(H,15,16,17)/t16-;/m1./s1
InChIKeyHLORWVUKDXBANL-PKLMIRHRSA-N
XLogP6.21
TPSA181.17 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.05
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide with MolForge

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Related Compounds

4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58215087
4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
CID 160997067
4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 74340298
4-[1-[(2S)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158574790
4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 157330587
4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
CID 158616201
4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 89403897
(2R)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[(3S)-3-[2-(2-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-hydrazinylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;4-[4-(4-oxo-2-phenylpentanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 159538507
4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 59466385
(4S)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
CID 129133011
(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
CID 129133013
4-[4-[2-(5-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 89178471

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 158515528) is 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is C[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2c(F)cccc21.O=S(=O)(Nc1ncns1)c1ccc(C2CCNCC2)cc1.
What is the InChIKey of 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is HLORWVUKDXBANL-PKLMIRHRSA-N. The full InChI is InChI=1S/C24H24FN5O3S2.C13H16N4O2S2/c1-16(30-14-11-20-21(25)3-2-4-22(20)30)23(31)29-12-9-18(10-13-29)17-5-7-19(8-6-17)35(32,33)28-24-26-15-27-34-24;18-21(19,17-13-15-9-16-20-13)12-3-1-10(2-4-12)11-5-7-14-8-6-11/h2-8,11,14-16,18H,9-10,12-13H2,1H3,(H,26,27,28);1-4,9,11,14H,5-8H2,(H,15,16,17)/t16-;/m1./s1.
What are the key properties of 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 838.05 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 13 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-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 158515528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).