(4S)-4-[(2R)-2-(4-fluorophenyl)-4-[[5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylamino]-1,2,4-thiadiazol-3-yl]methylsulfonyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C44H43F5N10O10S6 — CID 145285345

About (4S)-4-[(2R)-2-(4-fluorophenyl)-4-[[5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylamino]-1,2,4-thiadiazol-3-yl]methylsulfonyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-4-[(2R)-2-(4-fluorophenyl)-4-[[5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylamino]-1,2,4-thiadiazol-3-yl]methylsulfonyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 145285345) has the molecular formula C44H43F5N10O10S6 and a molecular weight of 1159.28 g/mol. Its IUPAC name is (4S)-4-[(2R)-2-(4-fluorophenyl)-4-[[5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylamino]-1,2,4-thiadiazol-3-yl]methylsulfonyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-4-[(2R)-2-(4-fluorophenyl)-4-[[5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylamino]-1,2,4-thiadiazol-3-yl]methylsulfonyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 145285345
• Molecular Formula: C44H43F5N10O10S6
• Molecular Weight: 1159.28 g/mol
• Exact Mass: 1158.14
• IUPAC Name: (4S)-4-[(2R)-2-(4-fluorophenyl)-4-[[5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylamino]-1,2,4-thiadiazol-3-yl]methylsulfonyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CCN(S(=O)(=O)Cc2nsc(NS(=O)(=O)c3ccc4c(c3)OCC[C@@H]4N3CCN(S(=O)(=O)C(F)(F)F)C[C@H]3c3ccc(F)cc3)n2)C[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C44H43F5N10O10S6/c45-29-5-1-27(2-6-29)37-23-56(15-17-58(37)35-13-19-68-39-21-31(9-11-33(35)39)73(62,63)54-42-50-26-51-70-42)72(60,61)25-41-52-43(71-53-41)55-74(64,65)32-10-12-34-36(14-20-69-40(34)22-32)59-18-16-57(75(66,67)44(47,48)49)24-38(59)28-3-7-30(46)8-4-28/h1-12,21-22,26,35-38H,13-20,23-25H2,(H,50,51,54)(H,52,53,55)/t35-,36-,37-,38-/m0/s1
• InChIKey: MKELUNGPFSOBKB-ZQWQDMLBSA-N
• XLogP: 6.01
• TPSA: 243.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.28
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R)-2-(4-fluorophenyl)-4-[[5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylamino]-1,2,4-thiadiazol-3-yl]methylsulfonyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4S)-4-[(2R)-2-(4-fluorophenyl)-4-[[5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylamino]-1,2,4-thiadiazol-3-yl]methylsulfonyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 145285345) is (4S)-4-[(2R)-2-(4-fluorophenyl)-4-[[5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylamino]-1,2,4-thiadiazol-3-yl]methylsulfonyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4S)-4-[(2R)-2-(4-fluorophenyl)-4-[[5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylamino]-1,2,4-thiadiazol-3-yl]methylsulfonyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4S)-4-[(2R)-2-(4-fluorophenyl)-4-[[5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylamino]-1,2,4-thiadiazol-3-yl]methylsulfonyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CCN(S(=O)(=O)Cc2nsc(NS(=O)(=O)c3ccc4c(c3)OCC[C@@H]4N3CCN(S(=O)(=O)C(F)(F)F)C[C@H]3c3ccc(F)cc3)n2)C[C@H]1c1ccc(F)cc1.

What is the InChIKey of (4S)-4-[(2R)-2-(4-fluorophenyl)-4-[[5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylamino]-1,2,4-thiadiazol-3-yl]methylsulfonyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is MKELUNGPFSOBKB-ZQWQDMLBSA-N. The full InChI is InChI=1S/C44H43F5N10O10S6/c45-29-5-1-27(2-6-29)37-23-56(15-17-58(37)35-13-19-68-39-21-31(9-11-33(35)39)73(62,63)54-42-50-26-51-70-42)72(60,61)25-41-52-43(71-53-41)55-74(64,65)32-10-12-34-36(14-20-69-40(34)22-32)59-18-16-57(75(66,67)44(47,48)49)24-38(59)28-3-7-30(46)8-4-28/h1-12,21-22,26,35-38H,13-20,23-25H2,(H,50,51,54)(H,52,53,55)/t35-,36-,37-,38-/m0/s1.

What are the key properties of (4S)-4-[(2R)-2-(4-fluorophenyl)-4-[[5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylamino]-1,2,4-thiadiazol-3-yl]methylsulfonyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

(4S)-4-[(2R)-2-(4-fluorophenyl)-4-[[5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylamino]-1,2,4-thiadiazol-3-yl]methylsulfonyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 1159.28 g/mol, XLogP of 6.01, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2R)-2-(4-fluorophenyl)-4-[[5-[[(4S)-4-[(2R)-2-(4-fluorophenyl)-4-(trifluoromethylsulfonyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylamino]-1,2,4-thiadiazol-3-yl]methylsulfonyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 145285345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).