4-[(3R)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;molecular hydrogen

C72H89ClF2N16O10S6 — CID 157171485

About 4-[(3R)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;molecular hydrogen

4-[(3R)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;molecular hydrogen (PubChem CID 157171485) has the molecular formula C72H89ClF2N16O10S6 and a molecular weight of 1604.46 g/mol. Its IUPAC name is 4-[(3R)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[(3R)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;molecular hydrogen
• PubChem CID: 157171485
• Molecular Formula: C72H89ClF2N16O10S6
• Molecular Weight: 1604.46 g/mol
• Exact Mass: 1602.49
• IUPAC Name: 4-[(3R)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;molecular hydrogen
• SMILES: C[C@@H](C(=O)NC1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2c(F)cccc21.C[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2c(F)cccc21.O=C(Cn1ccc2ccc(Cl)cc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1CO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H24ClN5O4S2.C24H25FN6O3S2.C24H24FN5O3S2.8H2/c25-18-2-1-17-7-9-29(22(17)13-18)15-23(32)30-11-10-28(14-20(30)16-31)19-3-5-21(6-4-19)36(33,34)27-24-26-8-12-35-24;1-16(31-14-11-20-21(25)3-2-4-22(20)31)23(32)28-17-9-12-30(13-10-17)18-5-7-19(8-6-18)36(33,34)29-24-26-15-27-35-24;1-16(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;;;;;;;;/h1-9,12-13,20,31H,10-11,14-16H2,(H,26,27);2-8,11,14-17H,9-10,12-13H2,1H3,(H,28,32)(H,26,27,29);2-8,11,14-16,18H,9-10,12-13H2,1H3,(H,26,27,28);8*1H/t20-;2*16-;;;;;;;;/m101......../s1
• InChIKey: ANNCCYVZNIVHNW-QEJVRGMDSA-N
• XLogP: 13.41
• TPSA: 314.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.46
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;molecular hydrogen?

The IUPAC name of 4-[(3R)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;molecular hydrogen (CID 157171485) is 4-[(3R)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;molecular hydrogen.

What is the SMILES notation for 4-[(3R)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;molecular hydrogen?

The canonical SMILES for 4-[(3R)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;molecular hydrogen is C[C@@H](C(=O)NC1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2c(F)cccc21.C[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2c(F)cccc21.O=C(Cn1ccc2ccc(Cl)cc21)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@@H]1CO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[(3R)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;molecular hydrogen?

The InChIKey is ANNCCYVZNIVHNW-QEJVRGMDSA-N. The full InChI is InChI=1S/C24H24ClN5O4S2.C24H25FN6O3S2.C24H24FN5O3S2.8H2/c25-18-2-1-17-7-9-29(22(17)13-18)15-23(32)30-11-10-28(14-20(30)16-31)19-3-5-21(6-4-19)36(33,34)27-24-26-8-12-35-24;1-16(31-14-11-20-21(25)3-2-4-22(20)31)23(32)28-17-9-12-30(13-10-17)18-5-7-19(8-6-18)36(33,34)29-24-26-15-27-35-24;1-16(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;;;;;;;;/h1-9,12-13,20,31H,10-11,14-16H2,(H,26,27);2-8,11,14-17H,9-10,12-13H2,1H3,(H,28,32)(H,26,27,29);2-8,11,14-16,18H,9-10,12-13H2,1H3,(H,26,27,28);8*1H/t20-;2*16-;;;;;;;;/m101......../s1.

What are the key properties of 4-[(3R)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;molecular hydrogen?

4-[(3R)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;molecular hydrogen has a molecular weight of 1604.46 g/mol, XLogP of 13.41, 20 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;molecular hydrogen is sourced from PubChem (CID 157171485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).