4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

C74H81ClN14O11S4 — CID 162092687

About 4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 162092687) has the molecular formula C74H81ClN14O11S4 and a molecular weight of 1506.27 g/mol. Its IUPAC name is 4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 162092687
• Molecular Formula: C74H81ClN14O11S4
• Molecular Weight: 1506.27 g/mol
• Exact Mass: 1504.48
• IUPAC Name: 4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)c1ccccc1.O=C(COc1cccc2ccccc12)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H]/N=C(C(/C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)=C(/C)O)\c1ccccc1Cl.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H25N5O4S.C25H25ClN4O4S2.C23H25N5O3S.3H2/c32-26(18-35-24-7-3-5-20-4-1-2-6-23(20)24)31-16-14-30(15-17-31)21-8-10-22(11-9-21)36(33,34)29-25-12-13-27-19-28-25;1-16(31)22(23(27)20-4-2-3-5-21(20)26)24(32)30-13-10-18(11-14-30)17-6-8-19(9-7-17)36(33,34)29-25-28-12-15-35-25;1-18(19-5-3-2-4-6-19)23(29)28-15-13-27(14-16-28)20-7-9-21(10-8-20)32(30,31)26-22-11-12-24-17-25-22;;;/h1-13,19H,14-18H2,(H,27,28,29);2-9,12,15,18,27,31H,10-11,13-14H2,1H3,(H,28,29);2-12,17-18H,13-16H2,1H3,(H,24,25,26);3*1H/b;22-16+,27-23+
• InChIKey: ZDVFHDUBEDPDNH-MGRQLQDPSA-N
• XLogP: 11.83
• TPSA: 323.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1506.27
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 162092687) is 4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for 4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)c1ccccc1.O=C(COc1cccc2ccccc12)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H]/N=C(C(/C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)=C(/C)O)\c1ccccc1Cl.[H][H].[H][H].[H][H].

What is the InChIKey of 4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is ZDVFHDUBEDPDNH-MGRQLQDPSA-N. The full InChI is InChI=1S/C26H25N5O4S.C25H25ClN4O4S2.C23H25N5O3S.3H2/c32-26(18-35-24-7-3-5-20-4-1-2-6-23(20)24)31-16-14-30(15-17-31)21-8-10-22(11-9-21)36(33,34)29-25-12-13-27-19-28-25;1-16(31)22(23(27)20-4-2-3-5-21(20)26)24(32)30-13-10-18(11-14-30)17-6-8-19(9-7-17)36(33,34)29-25-28-12-15-35-25;1-18(19-5-3-2-4-6-19)23(29)28-15-13-27(14-16-28)20-7-9-21(10-8-20)32(30,31)26-22-11-12-24-17-25-22;;;/h1-13,19H,14-18H2,(H,27,28,29);2-9,12,15,18,27,31H,10-11,13-14H2,1H3,(H,28,29);2-12,17-18H,13-16H2,1H3,(H,24,25,26);3*1H/b;22-16+,27-23+;;;;.

What are the key properties of 4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?

4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 1506.27 g/mol, XLogP of 11.83, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(E)-2-(2-chlorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 162092687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).