4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(pyrimidin-4-ylmethylsulfonyl)phenyl]piperazin-1-yl]methanone

C51H52ClF3N10O8S2 — CID 123412350

About 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(pyrimidin-4-ylmethylsulfonyl)phenyl]piperazin-1-yl]methanone

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(pyrimidin-4-ylmethylsulfonyl)phenyl]piperazin-1-yl]methanone (PubChem CID 123412350) has the molecular formula C51H52ClF3N10O8S2 and a molecular weight of 1089.62 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(pyrimidin-4-ylmethylsulfonyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(pyrimidin-4-ylmethylsulfonyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 123412350
• Molecular Formula: C51H52ClF3N10O8S2
• Molecular Weight: 1089.62 g/mol
• Exact Mass: 1088.31
• IUPAC Name: 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(pyrimidin-4-ylmethylsulfonyl)phenyl]piperazin-1-yl]methanone
• SMILES: C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccnc(C(F)(F)F)n3)cc2)CC1)N1CCCc2cc(Cl)ccc21.O=C(C1COc2ccccc2O1)N1CCN(c2ccc(S(=O)(=O)Cc3ccncn3)cc2)CC1
• InChI: InChI=1S/C27H28ClF3N6O3S.C24H24N4O5S/c1-18(37-12-2-3-19-17-20(28)4-9-23(19)37)25(38)36-15-13-35(14-16-36)21-5-7-22(8-6-21)41(39,40)34-24-10-11-32-26(33-24)27(29,30)31;29-24(23-15-32-21-3-1-2-4-22(21)33-23)28-13-11-27(12-14-28)19-5-7-20(8-6-19)34(30,31)16-18-9-10-25-17-26-18/h4-11,17-18H,2-3,12-16H2,1H3,(H,32,33,34);1-10,17,23H,11-16H2/t18-;/m1./s1
• InChIKey: BVMWBWQEWASXHP-GMUIIQOCSA-N
• XLogP: 6.38
• TPSA: 200.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.62
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(pyrimidin-4-ylmethylsulfonyl)phenyl]piperazin-1-yl]methanone?

The IUPAC name of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(pyrimidin-4-ylmethylsulfonyl)phenyl]piperazin-1-yl]methanone (CID 123412350) is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(pyrimidin-4-ylmethylsulfonyl)phenyl]piperazin-1-yl]methanone.

What is the SMILES notation for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(pyrimidin-4-ylmethylsulfonyl)phenyl]piperazin-1-yl]methanone?

The canonical SMILES for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(pyrimidin-4-ylmethylsulfonyl)phenyl]piperazin-1-yl]methanone is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccnc(C(F)(F)F)n3)cc2)CC1)N1CCCc2cc(Cl)ccc21.O=C(C1COc2ccccc2O1)N1CCN(c2ccc(S(=O)(=O)Cc3ccncn3)cc2)CC1.

What is the InChIKey of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(pyrimidin-4-ylmethylsulfonyl)phenyl]piperazin-1-yl]methanone?

The InChIKey is BVMWBWQEWASXHP-GMUIIQOCSA-N. The full InChI is InChI=1S/C27H28ClF3N6O3S.C24H24N4O5S/c1-18(37-12-2-3-19-17-20(28)4-9-23(19)37)25(38)36-15-13-35(14-16-36)21-5-7-22(8-6-21)41(39,40)34-24-10-11-32-26(33-24)27(29,30)31;29-24(23-15-32-21-3-1-2-4-22(21)33-23)28-13-11-27(12-14-28)19-5-7-20(8-6-19)34(30,31)16-18-9-10-25-17-26-18/h4-11,17-18H,2-3,12-16H2,1H3,(H,32,33,34);1-10,17,23H,11-16H2/t18-;/m1./s1.

What are the key properties of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(pyrimidin-4-ylmethylsulfonyl)phenyl]piperazin-1-yl]methanone?

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(pyrimidin-4-ylmethylsulfonyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 1089.62 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(pyrimidin-4-ylmethylsulfonyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 123412350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).