4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C73H88Cl2N16O9S6 — CID 158374404

IUPAC4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILESC[C@@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@H](C)n1ccc2ccccc21.O=C(Cn1ccc2ccc(Cl)cc21)N1CCC(O)(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.O=S(=O)(Nc1ccncn1)c1ccc(N2CCN(Cc3csc(Nc4ccccc4Cl)n3)CC2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H27N5O3S2.C24H24ClN7O2S2.C24H23ClN4O4S2.7H2/c1-18-17-28(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;25-21-3-1-2-4-22(21)29-24-28-18(16-35-24)15-31-11-13-32(14-12-31)19-5-7-20(8-6-19)36(33,34)30-23-9-10-26-17-27-23;25-19-4-1-17-7-11-29(21(17)15-19)16-22(30)28-12-8-24(31,9-13-28)18-2-5-20(6-3-18)35(32,33)27-23-26-10-14-34-23;;;;;;;/h3-13,16,18-19H,14-15,17H2,1-2H3,(H,26,27);1-10,16-17H,11-15H2,(H,28,29)(H,26,27,30);1-7,10-11,14-15,31H,8-9,12-13,16H2,(H,26,27);7*1H/t18-,19+;;;;;;;;;/m1........./s1
InChIKeyGVAAFLRZGILVLL-YVIZIUOMSA-N
MW1596.92 g/mol
LogP14.43
Rot. Bonds20

About 4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 158374404) has the molecular formula C73H88Cl2N16O9S6 and a molecular weight of 1596.92 g/mol. Its IUPAC name is 4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
PubChem CID158374404
Molecular FormulaC73H88Cl2N16O9S6
Molecular Weight1596.92 g/mol
Exact Mass1594.46
IUPAC Name4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILESC[C@@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@H](C)n1ccc2ccccc21.O=C(Cn1ccc2ccc(Cl)cc21)N1CCC(O)(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.O=S(=O)(Nc1ccncn1)c1ccc(N2CCN(Cc3csc(Nc4ccccc4Cl)n3)CC2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H27N5O3S2.C24H24ClN7O2S2.C24H23ClN4O4S2.7H2/c1-18-17-28(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;25-21-3-1-2-4-22(21)29-24-28-18(16-35-24)15-31-11-13-32(14-12-31)19-5-7-20(8-6-19)36(33,34)30-23-9-10-26-17-27-23;25-19-4-1-17-7-11-29(21(17)15-19)16-22(30)28-12-8-24(31,9-13-28)18-2-5-20(6-3-18)35(32,33)27-23-26-10-14-34-23;;;;;;;/h3-13,16,18-19H,14-15,17H2,1-2H3,(H,26,27);1-10,16-17H,11-15H2,(H,28,29)(H,26,27,30);1-7,10-11,14-15,31H,8-9,12-13,16H2,(H,26,27);7*1H/t18-,19+;;;;;;;;;/m1........./s1
InChIKeyGVAAFLRZGILVLL-YVIZIUOMSA-N
XLogP14.43
TPSA295.42 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001596.92
LogP ≤ 514.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze 4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-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-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 158374404) is 4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)[C@H](C)n1ccc2ccccc21.O=C(Cn1ccc2ccc(Cl)cc21)N1CCC(O)(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.O=S(=O)(Nc1ccncn1)c1ccc(N2CCN(Cc3csc(Nc4ccccc4Cl)n3)CC2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The InChIKey is GVAAFLRZGILVLL-YVIZIUOMSA-N. The full InChI is InChI=1S/C25H27N5O3S2.C24H24ClN7O2S2.C24H23ClN4O4S2.7H2/c1-18-17-28(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;25-21-3-1-2-4-22(21)29-24-28-18(16-35-24)15-31-11-13-32(14-12-31)19-5-7-20(8-6-19)36(33,34)30-23-9-10-26-17-27-23;25-19-4-1-17-7-11-29(21(17)15-19)16-22(30)28-12-8-24(31,9-13-28)18-2-5-20(6-3-18)35(32,33)27-23-26-10-14-34-23;;;;;;;/h3-13,16,18-19H,14-15,17H2,1-2H3,(H,26,27);1-10,16-17H,11-15H2,(H,28,29)(H,26,27,30);1-7,10-11,14-15,31H,8-9,12-13,16H2,(H,26,27);7*1H/t18-,19+;;;;;;;;;/m1........./s1.
What are the key properties of 4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 1596.92 g/mol, XLogP of 14.43, 20 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(2-chloroanilino)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[2-(6-chloroindol-1-yl)acetyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-indol-1-ylpropanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 158374404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).