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

C23H23ClF2N4O3S2 — CID 145406580

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

5-chloro-4-[[(1R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 145406580) has the molecular formula C23H23ClF2N4O3S2 and a molecular weight of 541.05 g/mol. Its IUPAC name is 5-chloro-4-[[(1R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[[(1R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• PubChem CID: 145406580
• Molecular Formula: C23H23ClF2N4O3S2
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.09
• IUPAC Name: 5-chloro-4-[[(1R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• SMILES: CCNC1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
• InChI: InChI=1S/C23H23ClF2N4O3S2/c1-2-27-20-5-3-4-16(14-6-8-15(25)9-7-14)17(20)12-33-21-11-19(26)22(10-18(21)24)35(31,32)30-23-29-28-13-34-23/h4,6-11,13,17,20,27H,2-3,5,12H2,1H3,(H,29,30)/t17-,20?/m1/s1
• InChIKey: AJFARVXRSKIRBM-DIAVIDTQSA-N
• XLogP: 5.12
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-4-[[(1R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 145406580) is 5-chloro-4-[[(1R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

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

The canonical SMILES for 5-chloro-4-[[(1R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is CCNC1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl.

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

The InChIKey is AJFARVXRSKIRBM-DIAVIDTQSA-N. The full InChI is InChI=1S/C23H23ClF2N4O3S2/c1-2-27-20-5-3-4-16(14-6-8-15(25)9-7-14)17(20)12-33-21-11-19(26)22(10-18(21)24)35(31,32)30-23-29-28-13-34-23/h4,6-11,13,17,20,27H,2-3,5,12H2,1H3,(H,29,30)/t17-,20?/m1/s1.

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

5-chloro-4-[[(1R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 541.05 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[(1R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 145406580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).