Bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide)

C₁₈₇H₂₄₂Br₂Cl₁₂N₃₈O₁₅S₄ — CID 158847975

About Bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide)

Bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide) (PubChem CID 158847975) has the molecular formula C₁₈₇H₂₄₂Br₂Cl₁₂N₃₈O₁₅S₄ and a molecular weight of 3975.76 g/mol. Its IUPAC name is bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide).

Molecular Properties

• Compound Name: Bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide)
• PubChem CID: 158847975
• Molecular Formula: C₁₈₇H₂₄₂Br₂Cl₁₂N₃₈O₁₅S₄
• Molecular Weight: 3975.76 g/mol
• Exact Mass: 3965.29
• IUPAC Name: bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide)
• SMILES: CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Br)cc2)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Br)cc2)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN([C@H](CO)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C31H38Cl2N6O3.2C30H36Cl2N6O2.2C24H33BrClN5O2S.2C24H33Cl2N5O2S/c1-2-23-17-38(31-25(33)15-22(16-34-31)36-28-27(29(41)30(28)42)35-21-7-8-21)13-14-39(23)24-9-11-37(12-10-24)26(18-40)19-3-5-20(32)6-4-19;2*1-2-23-18-37(13-14-38(23)24-9-11-36(12-10-24)17-19-3-5-20(31)6-4-19)30-25(32)15-22(16-33-30)35-27-26(28(39)29(27)40)34-21-7-8-21;4*1-3-21-17-30(24-23(26)14-20(15-27-24)28-34(2,32)33)12-13-31(21)22-8-10-29(11-9-22)16-18-4-6-19(25)7-5-18/h3-6,15-16,21,23-24,26,35-36,40H,2,7-14,17-18H2,1H3;2*3-6,15-16,21,23-24,34-35H,2,7-14,17-18H2,1H3;4*4-7,14-15,21-22,28H,3,8-13,16-17H2,1-2H3/t23-,26+;2*23-;4*21-/m0000000/s1
• InChIKey: IZBSOWSLSBSDPJ-AXWDPKEMSA-N
• XLogP: 31.65
• TPSA: 537.78 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 49
• Rotatable Bonds: 56
• Heavy Atoms: 258
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3975.76
LogP ≤ 5	31.65
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide)?

The IUPAC name of Bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide) (CID 158847975) is bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide).

What is the SMILES notation for Bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide)?

The canonical SMILES for Bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide) is CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Br)cc2)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Br)cc2)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN([C@H](CO)c2ccc(Cl)cc2)CC1.

What is the InChIKey of Bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide)?

The InChIKey is IZBSOWSLSBSDPJ-AXWDPKEMSA-N. The full InChI is InChI=1S/C31H38Cl2N6O3.2C30H36Cl2N6O2.2C24H33BrClN5O2S.2C24H33Cl2N5O2S/c1-2-23-17-38(31-25(33)15-22(16-34-31)36-28-27(29(41)30(28)42)35-21-7-8-21)13-14-39(23)24-9-11-37(12-10-24)26(18-40)19-3-5-20(32)6-4-19;2*1-2-23-18-37(13-14-38(23)24-9-11-36(12-10-24)17-19-3-5-20(31)6-4-19)30-25(32)15-22(16-33-30)35-27-26(28(39)29(27)40)34-21-7-8-21;4*1-3-21-17-30(24-23(26)14-20(15-27-24)28-34(2,32)33)12-13-31(21)22-8-10-29(11-9-22)16-18-4-6-19(25)7-5-18/h3-6,15-16,21,23-24,26,35-36,40H,2,7-14,17-18H2,1H3;2*3-6,15-16,21,23-24,34-35H,2,7-14,17-18H2,1H3;4*4-7,14-15,21-22,28H,3,8-13,16-17H2,1-2H3/t23-,26+;2*23-;4*21-/m0000000/s1.

What are the key properties of Bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide)?

Bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide) has a molecular weight of 3975.76 g/mol, XLogP of 31.65, 56 rotatable bonds, 11 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide) is sourced from PubChem (CID 158847975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158847975 — identifiers, structure, computed properties (public domain)

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