4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C72H86F3N15O10S5 — CID 159015017

IUPAC4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILESC[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1C)n1ccc2c(F)cccc21.Cc1cc2ccccc2n1CC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1C.O=C(C(O)c1cc(F)ccc1F)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H26FN5O3S2.C25H27N5O3S2.C22H21F2N5O4S.6H2/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;1-18-15-20-5-3-4-6-23(20)30(18)17-24(31)29-13-12-28(16-19(29)2)21-7-9-22(10-8-21)35(32,33)27-25-26-11-14-34-25;23-15-1-6-19(24)18(13-15)21(30)22(31)29-11-9-28(10-12-29)16-2-4-17(5-3-16)34(32,33)27-20-7-8-25-14-26-20;;;;;;/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,27,28);3-11,14-15,19H,12-13,16-17H2,1-2H3,(H,26,27);1-8,13-14,21,30H,9-12H2,(H,25,26,27);6*1H/t17-,18+;;;;;;;;/m0......../s1
InChIKeyJSZBFPHTOSEJCZ-DBHDVOQWSA-N
MW1538.90 g/mol
LogP11.69
Rot. Bonds18

About 4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 159015017) has the molecular formula C72H86F3N15O10S5 and a molecular weight of 1538.90 g/mol. Its IUPAC name is 4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
PubChem CID159015017
Molecular FormulaC72H86F3N15O10S5
Molecular Weight1538.90 g/mol
Exact Mass1537.52
IUPAC Name4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILESC[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1C)n1ccc2c(F)cccc21.Cc1cc2ccccc2n1CC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1C.O=C(C(O)c1cc(F)ccc1F)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H26FN5O3S2.C25H27N5O3S2.C22H21F2N5O4S.6H2/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;1-18-15-20-5-3-4-6-23(20)30(18)17-24(31)29-13-12-28(16-19(29)2)21-7-9-22(10-8-21)35(32,33)27-25-26-11-14-34-25;23-15-1-6-19(24)18(13-15)21(30)22(31)29-11-9-28(10-12-29)16-2-4-17(5-3-16)34(32,33)27-20-7-8-25-14-26-20;;;;;;/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,27,28);3-11,14-15,19H,12-13,16-17H2,1-2H3,(H,26,27);1-8,13-14,21,30H,9-12H2,(H,25,26,27);6*1H/t17-,18+;;;;;;;;/m0......../s1
InChIKeyJSZBFPHTOSEJCZ-DBHDVOQWSA-N
XLogP11.69
TPSA290.81 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.90
LogP ≤ 511.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 159015017) is 4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1C)n1ccc2c(F)cccc21.Cc1cc2ccccc2n1CC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1C.O=C(C(O)c1cc(F)ccc1F)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The InChIKey is JSZBFPHTOSEJCZ-DBHDVOQWSA-N. The full InChI is InChI=1S/C25H26FN5O3S2.C25H27N5O3S2.C22H21F2N5O4S.6H2/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;1-18-15-20-5-3-4-6-23(20)30(18)17-24(31)29-13-12-28(16-19(29)2)21-7-9-22(10-8-21)35(32,33)27-25-26-11-14-34-25;23-15-1-6-19(24)18(13-15)21(30)22(31)29-11-9-28(10-12-29)16-2-4-17(5-3-16)34(32,33)27-20-7-8-25-14-26-20;;;;;;/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,27,28);3-11,14-15,19H,12-13,16-17H2,1-2H3,(H,26,27);1-8,13-14,21,30H,9-12H2,(H,25,26,27);6*1H/t17-,18+;;;;;;;;/m0......../s1.
What are the key properties of 4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 1538.90 g/mol, XLogP of 11.69, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-methyl-4-[2-(2-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159015017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).