4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;N-[4-[[2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanesulfonamide;N-(4-hydroxyphenyl)methanesulfonamide

C46H57ClN8O8S4 — CID 162214687

About 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;N-[4-[[2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanesulfonamide;N-(4-hydroxyphenyl)methanesulfonamide

4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;N-[4-[[2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanesulfonamide;N-(4-hydroxyphenyl)methanesulfonamide (PubChem CID 162214687) has the molecular formula C46H57ClN8O8S4 and a molecular weight of 1013.73 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;N-[4-[[2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanesulfonamide;N-(4-hydroxyphenyl)methanesulfonamide.

Molecular Properties

• Compound Name: 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;N-[4-[[2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanesulfonamide;N-(4-hydroxyphenyl)methanesulfonamide
• PubChem CID: 162214687
• Molecular Formula: C46H57ClN8O8S4
• Molecular Weight: 1013.73 g/mol
• Exact Mass: 1012.29
• IUPAC Name: 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;N-[4-[[2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanesulfonamide;N-(4-hydroxyphenyl)methanesulfonamide
• SMILES: CCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(NS(C)(=O)=O)cc4)cs3)CC2)nc1.CS(=O)(=O)Nc1ccc(O)cc1
• InChI: InChI=1S/C23H28N4O4S2.C16H20ClN3OS.C7H9NO3S/c1-3-16-12-24-23(25-13-16)31-21-8-4-17(5-9-21)22-26-19(15-32-22)14-30-20-10-6-18(7-11-20)27-33(2,28)29;1-2-11-8-18-16(19-9-11)21-14-5-3-12(4-6-14)15-20-13(7-17)10-22-15;1-12(10,11)8-6-2-4-7(9)5-3-6/h6-7,10-13,15,17,21,27H,3-5,8-9,14H2,1-2H3;8-10,12,14H,2-7H2,1H3;2-5,8-9H,1H3
• InChIKey: ZTHOKHABEGIHNU-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 217.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.73
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;N-[4-[[2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanesulfonamide;N-(4-hydroxyphenyl)methanesulfonamide?

The IUPAC name of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;N-[4-[[2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanesulfonamide;N-(4-hydroxyphenyl)methanesulfonamide (CID 162214687) is 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;N-[4-[[2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanesulfonamide;N-(4-hydroxyphenyl)methanesulfonamide.

What is the SMILES notation for 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;N-[4-[[2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanesulfonamide;N-(4-hydroxyphenyl)methanesulfonamide?

The canonical SMILES for 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;N-[4-[[2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanesulfonamide;N-(4-hydroxyphenyl)methanesulfonamide is CCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(NS(C)(=O)=O)cc4)cs3)CC2)nc1.CS(=O)(=O)Nc1ccc(O)cc1.

What is the InChIKey of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;N-[4-[[2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanesulfonamide;N-(4-hydroxyphenyl)methanesulfonamide?

The InChIKey is ZTHOKHABEGIHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2.C16H20ClN3OS.C7H9NO3S/c1-3-16-12-24-23(25-13-16)31-21-8-4-17(5-9-21)22-26-19(15-32-22)14-30-20-10-6-18(7-11-20)27-33(2,28)29;1-2-11-8-18-16(19-9-11)21-14-5-3-12(4-6-14)15-20-13(7-17)10-22-15;1-12(10,11)8-6-2-4-7(9)5-3-6/h6-7,10-13,15,17,21,27H,3-5,8-9,14H2,1-2H3;8-10,12,14H,2-7H2,1H3;2-5,8-9H,1H3.

What are the key properties of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;N-[4-[[2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanesulfonamide;N-(4-hydroxyphenyl)methanesulfonamide?

4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;N-[4-[[2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanesulfonamide;N-(4-hydroxyphenyl)methanesulfonamide has a molecular weight of 1013.73 g/mol, XLogP of 9.65, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;N-[4-[[2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanesulfonamide;N-(4-hydroxyphenyl)methanesulfonamide is sourced from PubChem (CID 162214687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).