5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide

C23H22Cl2F2N4O3S2 — CID 145406690

About 5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide

5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide (PubChem CID 145406690) has the molecular formula C23H22Cl2F2N4O3S2 and a molecular weight of 575.49 g/mol. Its IUPAC name is 5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide
• PubChem CID: 145406690
• Molecular Formula: C23H22Cl2F2N4O3S2
• Molecular Weight: 575.49 g/mol
• Exact Mass: 574.05
• IUPAC Name: 5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide
• SMILES: CCNC1CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(S(=O)(=O)Nc2nc(Cl)ns2)cc1Cl
• InChI: InChI=1S/C23H22Cl2F2N4O3S2/c1-2-28-19-5-3-4-15(13-6-8-14(26)9-7-13)16(19)12-34-20-11-18(27)21(10-17(20)24)36(32,33)31-23-29-22(25)30-35-23/h4,6-11,16,19,28H,2-3,5,12H2,1H3,(H,29,30,31)
• InChIKey: KKXKCQDMHABKEK-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.49
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide?

The IUPAC name of 5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide (CID 145406690) is 5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide.

What is the SMILES notation for 5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide?

The canonical SMILES for 5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide is CCNC1CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(S(=O)(=O)Nc2nc(Cl)ns2)cc1Cl.

What is the InChIKey of 5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide?

The InChIKey is KKXKCQDMHABKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F2N4O3S2/c1-2-28-19-5-3-4-15(13-6-8-14(26)9-7-13)16(19)12-34-20-11-18(27)21(10-17(20)24)36(32,33)31-23-29-22(25)30-35-23/h4,6-11,16,19,28H,2-3,5,12H2,1H3,(H,29,30,31).

What are the key properties of 5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide?

5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide has a molecular weight of 575.49 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 145406690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).