4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide

C76H85ClF3N17O12S5 — CID 158626938

About 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide

4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 158626938) has the molecular formula C76H85ClF3N17O12S5 and a molecular weight of 1681.40 g/mol. Its IUPAC name is 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide
• PubChem CID: 158626938
• Molecular Formula: C76H85ClF3N17O12S5
• Molecular Weight: 1681.40 g/mol
• Exact Mass: 1679.48
• IUPAC Name: 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide
• SMILES: CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2cc(Cl)ccc21.CCOc1cccc2c1N([C@H](C)C(=O)N1CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C(=O)C1)CCC2.O=C(COc1ccnc2c(C(F)(F)F)cccc12)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H31N5O5S2.C25H25ClN6O3S.C24H21F3N6O4S2.4H2/c1-3-37-23-8-4-6-20-7-5-14-31(25(20)23)19(2)26(34)30-15-16-32(24(33)18-30)21-9-11-22(12-10-21)39(35,36)29-27-28-13-17-38-27;1-18(32-11-9-19-16-20(26)2-7-23(19)32)25(33)31-14-12-30(13-15-31)21-3-5-22(6-4-21)36(34,35)29-24-8-10-27-17-28-24;25-24(26,27)19-3-1-2-18-20(8-9-28-22(18)19)37-14-21(34)33-12-10-32(11-13-33)16-4-6-17(7-5-16)39(35,36)31-23-29-15-30-38-23;;;;/h4,6,8-13,17,19H,3,5,7,14-16,18H2,1-2H3,(H,28,29);2-11,16-18H,12-15H2,1H3,(H,27,28,29);1-9,15H,10-14H2,(H,29,30,31);4*1H/t19-;;;;;;/m1....../s1
• InChIKey: HYSCUCXRYISAKW-JHBGECILSA-N
• XLogP: 11.77
• TPSA: 330.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.40
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide?

The IUPAC name of 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide (CID 158626938) is 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide is CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2cc(Cl)ccc21.CCOc1cccc2c1N([C@H](C)C(=O)N1CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C(=O)C1)CCC2.O=C(COc1ccnc2c(C(F)(F)F)cccc12)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide?

The InChIKey is HYSCUCXRYISAKW-JHBGECILSA-N. The full InChI is InChI=1S/C27H31N5O5S2.C25H25ClN6O3S.C24H21F3N6O4S2.4H2/c1-3-37-23-8-4-6-20-7-5-14-31(25(20)23)19(2)26(34)30-15-16-32(24(33)18-30)21-9-11-22(12-10-21)39(35,36)29-27-28-13-17-38-27;1-18(32-11-9-19-16-20(26)2-7-23(19)32)25(33)31-14-12-30(13-15-31)21-3-5-22(6-4-21)36(34,35)29-24-8-10-27-17-28-24;25-24(26,27)19-3-1-2-18-20(8-9-28-22(18)19)37-14-21(34)33-12-10-32(11-13-33)16-4-6-17(7-5-16)39(35,36)31-23-29-15-30-38-23;;;;/h4,6,8-13,17,19H,3,5,7,14-16,18H2,1-2H3,(H,28,29);2-11,16-18H,12-15H2,1H3,(H,27,28,29);1-9,15H,10-14H2,(H,29,30,31);4*1H/t19-;;;;;;/m1....../s1.

What are the key properties of 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide?

4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 1681.40 g/mol, XLogP of 11.77, 21 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(5-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(8-ethoxy-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;N-(1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 158626938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).