4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-[2-chloro-5-(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C94H105Cl3F3N19O13S7 — CID 157480214

About 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-[2-chloro-5-(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-[2-chloro-5-(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 157480214) has the molecular formula C94H105Cl3F3N19O13S7 and a molecular weight of 2096.82 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-[2-chloro-5-(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-[2-chloro-5-(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 157480214
• Molecular Formula: C94H105Cl3F3N19O13S7
• Molecular Weight: 2096.82 g/mol
• Exact Mass: 2093.52
• IUPAC Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-[2-chloro-5-(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: C[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)N1CCCc2cc(Cl)ccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)C(=O)C1)N1CCCc2cc(Cl)ccc21.O=C1C(Oc2cc(C(F)(F)F)ccc2Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=S(=O)(Nc1ccncn1)c1ccc(N2CCN(Cc3nc4ccccc4s3)CC2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H27ClN6O4S.C26H29ClN4O3S2.C22H22N6O2S2.C20H15ClF3N3O4S2.6H2/c1-18(32-12-2-3-19-15-20(27)4-9-23(19)32)26(35)31-13-14-33(25(34)16-31)21-5-7-22(8-6-21)38(36,37)30-24-10-11-28-17-29-24;1-18(31-13-2-3-21-17-22(27)6-9-24(21)31)25(32)30-14-10-20(11-15-30)19-4-7-23(8-5-19)36(33,34)29-26-28-12-16-35-26;29-32(30,26-21-9-10-23-16-24-21)18-7-5-17(6-8-18)28-13-11-27(12-14-28)15-22-25-19-3-1-2-4-20(19)31-22;21-15-6-1-12(20(22,23)24)11-17(15)31-16-7-9-27(18(16)28)13-2-4-14(5-3-13)33(29,30)26-19-25-8-10-32-19;;;;;;/h4-11,15,17-18H,2-3,12-14,16H2,1H3,(H,28,29,30);4-9,12,16-18,20H,2-3,10-11,13-15H2,1H3,(H,28,29);1-10,16H,11-15H2,(H,23,24,26);1-6,8,10-11,16H,7,9H2,(H,25,26);6*1H/t2*18-;;;;;;;;/m11......../s1
• InChIKey: BWBOPYKTVRKXSV-HHXTTXKRSA-N
• XLogP: 17.58
• TPSA: 378.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2096.82
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-[2-chloro-5-(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-[2-chloro-5-(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 157480214) is 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-[2-chloro-5-(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-[2-chloro-5-(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-[2-chloro-5-(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is C[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)N1CCCc2cc(Cl)ccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)C(=O)C1)N1CCCc2cc(Cl)ccc21.O=C1C(Oc2cc(C(F)(F)F)ccc2Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=S(=O)(Nc1ccncn1)c1ccc(N2CCN(Cc3nc4ccccc4s3)CC2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-[2-chloro-5-(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is BWBOPYKTVRKXSV-HHXTTXKRSA-N. The full InChI is InChI=1S/C26H27ClN6O4S.C26H29ClN4O3S2.C22H22N6O2S2.C20H15ClF3N3O4S2.6H2/c1-18(32-12-2-3-19-15-20(27)4-9-23(19)32)26(35)31-13-14-33(25(34)16-31)21-5-7-22(8-6-21)38(36,37)30-24-10-11-28-17-29-24;1-18(31-13-2-3-21-17-22(27)6-9-24(21)31)25(32)30-14-10-20(11-15-30)19-4-7-23(8-5-19)36(33,34)29-26-28-12-16-35-26;29-32(30,26-21-9-10-23-16-24-21)18-7-5-17(6-8-18)28-13-11-27(12-14-28)15-22-25-19-3-1-2-4-20(19)31-22;21-15-6-1-12(20(22,23)24)11-17(15)31-16-7-9-27(18(16)28)13-2-4-14(5-3-13)33(29,30)26-19-25-8-10-32-19;;;;;;/h4-11,15,17-18H,2-3,12-14,16H2,1H3,(H,28,29,30);4-9,12,16-18,20H,2-3,10-11,13-15H2,1H3,(H,28,29);1-10,16H,11-15H2,(H,23,24,26);1-6,8,10-11,16H,7,9H2,(H,25,26);6*1H/t2*18-;;;;;;;;/m11......../s1.

What are the key properties of 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-[2-chloro-5-(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-[2-chloro-5-(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 2096.82 g/mol, XLogP of 17.58, 24 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-[2-chloro-5-(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 157480214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).