4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxocyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C45H43Cl2F6N7O7S4 — CID 161165799

About 4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxocyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxocyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 161165799) has the molecular formula C45H43Cl2F6N7O7S4 and a molecular weight of 1107.04 g/mol. Its IUPAC name is 4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxocyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxocyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 161165799
• Molecular Formula: C45H43Cl2F6N7O7S4
• Molecular Weight: 1107.04 g/mol
• Exact Mass: 1105.14
• IUPAC Name: 4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxocyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: CNC1CCC(COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(Cc2ccc(Cl)c(F)c2)CC1.O=C1CCC(COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(Cc2ccc(Cl)c(F)c2)CC1
• InChI: InChI=1S/C23H24ClF3N4O3S2.C22H19ClF3N3O4S2/c1-28-15-4-6-23(7-5-15,11-14-2-3-16(24)17(25)8-14)12-34-20-9-19(27)21(10-18(20)26)36(32,33)31-22-29-13-30-35-22;23-15-2-1-13(7-16(15)24)10-22(5-3-14(30)4-6-22)11-33-19-8-18(26)20(9-17(19)25)35(31,32)29-21-27-12-28-34-21/h2-3,8-10,13,15,28H,4-7,11-12H2,1H3,(H,29,30,31);1-2,7-9,12H,3-6,10-11H2,(H,27,28,29)
• InChIKey: UQNDQNTUMPULJH-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 191.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.04
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxocyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The IUPAC name of 4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxocyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 161165799) is 4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxocyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxocyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The canonical SMILES for 4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxocyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CNC1CCC(COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(Cc2ccc(Cl)c(F)c2)CC1.O=C1CCC(COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(Cc2ccc(Cl)c(F)c2)CC1.

What is the InChIKey of 4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxocyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The InChIKey is UQNDQNTUMPULJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3S2.C22H19ClF3N3O4S2/c1-28-15-4-6-23(7-5-15,11-14-2-3-16(24)17(25)8-14)12-34-20-9-19(27)21(10-18(20)26)36(32,33)31-22-29-13-30-35-22;23-15-2-1-13(7-16(15)24)10-22(5-3-14(30)4-6-22)11-33-19-8-18(26)20(9-17(19)25)35(31,32)29-21-27-12-28-34-21/h2-3,8-10,13,15,28H,4-7,11-12H2,1H3,(H,29,30,31);1-2,7-9,12H,3-6,10-11H2,(H,27,28,29).

What are the key properties of 4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxocyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxocyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 1107.04 g/mol, XLogP of 10.34, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxocyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 161165799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).