4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

C75H85FN16O10S5 — CID 158637468

IUPAC4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
SMILESCC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccc(F)cc21.CC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@@H](C)n1ccc2ccccc21.Cc1cc2ccccc2n1C(C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H28N6O3S.C25H27N5O3S2.C24H22FN5O4S2.4H2/c1-19-17-21-5-3-4-6-24(21)32(19)20(2)26(33)31-15-13-30(14-16-31)22-7-9-23(10-8-22)36(34,35)29-25-11-12-27-18-28-25;1-18-17-28(21-7-9-22(10-8-21)35(32,33)27-25-26-12-16-34-25)14-15-29(18)24(31)19(2)30-13-11-20-5-3-4-6-23(20)30;1-16(29-10-8-17-2-3-18(25)14-21(17)29)23(32)28-11-12-30(22(31)15-28)19-4-6-20(7-5-19)36(33,34)27-24-26-9-13-35-24;;;;/h3-12,17-18,20H,13-16H2,1-2H3,(H,27,28,29);3-13,16,18-19H,14-15,17H2,1-2H3,(H,26,27);2-10,13-14,16H,11-12,15H2,1H3,(H,26,27);4*1H/t;18?,19-;;;;;/m.1...../s1
InChIKeyHZYJDJXOQCLDSR-WQNYNCCMSA-N
MW1549.94 g/mol
LogP12.11
Rot. Bonds18

About 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 158637468) has the molecular formula C75H85FN16O10S5 and a molecular weight of 1549.94 g/mol. Its IUPAC name is 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
PubChem CID158637468
Molecular FormulaC75H85FN16O10S5
Molecular Weight1549.94 g/mol
Exact Mass1548.52
IUPAC Name4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
SMILESCC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccc(F)cc21.CC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@@H](C)n1ccc2ccccc21.Cc1cc2ccccc2n1C(C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H28N6O3S.C25H27N5O3S2.C24H22FN5O4S2.4H2/c1-19-17-21-5-3-4-6-24(21)32(19)20(2)26(33)31-15-13-30(14-16-31)22-7-9-23(10-8-22)36(34,35)29-25-11-12-27-18-28-25;1-18-17-28(21-7-9-22(10-8-21)35(32,33)27-25-26-12-16-34-25)14-15-29(18)24(31)19(2)30-13-11-20-5-3-4-6-23(20)30;1-16(29-10-8-17-2-3-18(25)14-21(17)29)23(32)28-11-12-30(22(31)15-28)19-4-6-20(7-5-19)36(33,34)27-24-26-9-13-35-24;;;;/h3-12,17-18,20H,13-16H2,1-2H3,(H,27,28,29);3-13,16,18-19H,14-15,17H2,1-2H3,(H,26,27);2-10,13-14,16H,11-12,15H2,1H3,(H,26,27);4*1H/t;18?,19-;;;;;/m.1...../s1
InChIKeyHZYJDJXOQCLDSR-WQNYNCCMSA-N
XLogP12.11
TPSA292.58 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms107
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001549.94
LogP ≤ 512.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (CID 158637468) is 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2ccc(F)cc21.CC1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@@H](C)n1ccc2ccccc21.Cc1cc2ccccc2n1C(C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The InChIKey is HZYJDJXOQCLDSR-WQNYNCCMSA-N. The full InChI is InChI=1S/C26H28N6O3S.C25H27N5O3S2.C24H22FN5O4S2.4H2/c1-19-17-21-5-3-4-6-24(21)32(19)20(2)26(33)31-15-13-30(14-16-31)22-7-9-23(10-8-22)36(34,35)29-25-11-12-27-18-28-25;1-18-17-28(21-7-9-22(10-8-21)35(32,33)27-25-26-12-16-34-25)14-15-29(18)24(31)19(2)30-13-11-20-5-3-4-6-23(20)30;1-16(29-10-8-17-2-3-18(25)14-21(17)29)23(32)28-11-12-30(22(31)15-28)19-4-6-20(7-5-19)36(33,34)27-24-26-9-13-35-24;;;;/h3-12,17-18,20H,13-16H2,1-2H3,(H,27,28,29);3-13,16,18-19H,14-15,17H2,1-2H3,(H,26,27);2-10,13-14,16H,11-12,15H2,1H3,(H,26,27);4*1H/t;18?,19-;;;;;/m.1...../s1.
What are the key properties of 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 1549.94 g/mol, XLogP of 12.11, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 158637468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).