1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide

C83H109ClF4N18O17S3 — CID 163428131

About 1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide

1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide (PubChem CID 163428131) has the molecular formula C83H109ClF4N18O17S3 and a molecular weight of 1838.54 g/mol. Its IUPAC name is 1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide
• PubChem CID: 163428131
• Molecular Formula: C83H109ClF4N18O17S3
• Molecular Weight: 1838.54 g/mol
• Exact Mass: 1836.70
• IUPAC Name: 1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide
• SMILES: CN(C)CC(=O)N1CCCC(CN)C1.CN(C)CC(=O)N1CCCC(CNc2ccc(S(=O)(=O)CC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6Cl)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1.CN(C)CC(=O)N1CCCC(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1.NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
• InChI: InChI=1S/C51H58ClF3N8O7S.C16H25N5O5S.C10H21N3O.C6H5FN2O4S/c1-50(2)15-13-35(42(26-50)40-10-7-36(23-43(40)52)51(53,54)55)30-60-18-20-61(21-19-60)37-8-11-41(47(24-37)70-38-22-34-14-16-56-49(34)58-28-38)46(64)32-71(68,69)39-9-12-44(45(25-39)63(66)67)57-27-33-6-5-17-62(29-33)48(65)31-59(3)4;1-19(2)11-16(22)20-7-3-4-12(10-20)9-18-14-6-5-13(27(17,25)26)8-15(14)21(23)24;1-12(2)8-10(14)13-5-3-4-9(6-11)7-13;7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h7-12,14,16,22-25,28,33,57H,5-6,13,15,17-21,26-27,29-32H2,1-4H3,(H,56,58);5-6,8,12,18H,3-4,7,9-11H2,1-2H3,(H2,17,25,26);9H,3-8,11H2,1-2H3;1-3H,(H2,8,12,13)
• InChIKey: AOGIDFFUPBPYQR-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 466.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1838.54
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide?

The IUPAC name of 1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide (CID 163428131) is 1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide.

What is the SMILES notation for 1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide?

The canonical SMILES for 1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide is CN(C)CC(=O)N1CCCC(CN)C1.CN(C)CC(=O)N1CCCC(CNc2ccc(S(=O)(=O)CC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6Cl)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1.CN(C)CC(=O)N1CCCC(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1.NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.

What is the InChIKey of 1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide?

The InChIKey is AOGIDFFUPBPYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58ClF3N8O7S.C16H25N5O5S.C10H21N3O.C6H5FN2O4S/c1-50(2)15-13-35(42(26-50)40-10-7-36(23-43(40)52)51(53,54)55)30-60-18-20-61(21-19-60)37-8-11-41(47(24-37)70-38-22-34-14-16-56-49(34)58-28-38)46(64)32-71(68,69)39-9-12-44(45(25-39)63(66)67)57-27-33-6-5-17-62(29-33)48(65)31-59(3)4;1-19(2)11-16(22)20-7-3-4-12(10-20)9-18-14-6-5-13(27(17,25)26)8-15(14)21(23)24;1-12(2)8-10(14)13-5-3-4-9(6-11)7-13;7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h7-12,14,16,22-25,28,33,57H,5-6,13,15,17-21,26-27,29-32H2,1-4H3,(H,56,58);5-6,8,12,18H,3-4,7,9-11H2,1-2H3,(H2,17,25,26);9H,3-8,11H2,1-2H3;1-3H,(H2,8,12,13).

What are the key properties of 1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide?

1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide has a molecular weight of 1838.54 g/mol, XLogP of 10.17, 28 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide is sourced from PubChem (CID 163428131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).