bis(2-aminoethanol);(4-aminopiperidin-1-yl)-methylborinic acid;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid;2-chloro-5-methylsulfonylpyridine;bis(1,1-dioxothian-4-amine);bis(N-methyl-1,1-dioxothian-4-amine);2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;piperidin-4-amine

C85H132B2BrClN18O21S8 — CID 159287056

About bis(2-aminoethanol);(4-aminopiperidin-1-yl)-methylborinic acid;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid;2-chloro-5-methylsulfonylpyridine;bis(1,1-dioxothian-4-amine);bis(N-methyl-1,1-dioxothian-4-amine);2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;piperidin-4-amine

bis(2-aminoethanol);(4-aminopiperidin-1-yl)-methylborinic acid;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid;2-chloro-5-methylsulfonylpyridine;bis(1,1-dioxothian-4-amine);bis(N-methyl-1,1-dioxothian-4-amine);2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;piperidin-4-amine (PubChem CID 159287056) has the molecular formula C85H132B2BrClN18O21S8 and a molecular weight of 2135.61 g/mol. Its IUPAC name is bis(2-aminoethanol);(4-aminopiperidin-1-yl)-methylborinic acid;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid;2-chloro-5-methylsulfonylpyridine;bis(1,1-dioxothian-4-amine);bis(N-methyl-1,1-dioxothian-4-amine);2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;piperidin-4-amine.

Molecular Properties

• Compound Name: bis(2-aminoethanol);(4-aminopiperidin-1-yl)-methylborinic acid;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid;2-chloro-5-methylsulfonylpyridine;bis(1,1-dioxothian-4-amine);bis(N-methyl-1,1-dioxothian-4-amine);2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;piperidin-4-amine
• PubChem CID: 159287056
• Molecular Formula: C85H132B2BrClN18O21S8
• Molecular Weight: 2135.61 g/mol
• Exact Mass: 2132.66
• IUPAC Name: bis(2-aminoethanol);(4-aminopiperidin-1-yl)-methylborinic acid;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid;2-chloro-5-methylsulfonylpyridine;bis(1,1-dioxothian-4-amine);bis(N-methyl-1,1-dioxothian-4-amine);2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;piperidin-4-amine
• SMILES: CB(O)N1CCC(N)CC1.CNC1CCS(=O)(=O)CC1.CNC1CCS(=O)(=O)CC1.CS(=O)(=O)c1ccc(Cl)nc1.Cc1cc2c(-c3ccc(S(C)(=O)=O)cn3)ccnc2[nH]1.Cc1cc2c(B(O)O)ccnc2n1S(=O)(=O)c1ccccc1.Cc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.NC1CCNCC1.NC1CCS(=O)(=O)CC1.NC1CCS(=O)(=O)CC1.NCCO.NCCO
• InChI: InChI=1S/C14H13BN2O4S.C14H11BrN2O2S.C14H13N3O2S.C6H15BN2O.C6H6ClNO2S.2C6H13NO2S.C5H12N2.2C5H11NO2S.2C2H7NO/c1-10-9-12-13(15(18)19)7-8-16-14(12)17(10)22(20,21)11-5-3-2-4-6-11;1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11;1-9-7-12-11(5-6-15-14(12)17-9)13-4-3-10(8-16-13)20(2,18)19;1-7(10)9-4-2-6(8)3-5-9;1-11(9,10)5-2-3-6(7)8-4-5;2*1-7-6-2-4-10(8,9)5-3-6;6-5-1-3-7-4-2-5;2*6-5-1-3-9(7,8)4-2-5;2*3-1-2-4/h2-9,18-19H,1H3;2-9H,1H3;3-8H,1-2H3,(H,15,17);6,10H,2-5,8H2,1H3;2-4H,1H3;2*6-7H,2-5H2,1H3;5,7H,1-4,6H2;2*5H,1-4,6H2;2*4H,1-3H2
• InChIKey: KZQIWYOESMAFPV-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 659.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 38
• Rotatable Bonds: 13
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2135.61
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethanol);(4-aminopiperidin-1-yl)-methylborinic acid;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid;2-chloro-5-methylsulfonylpyridine;bis(1,1-dioxothian-4-amine);bis(N-methyl-1,1-dioxothian-4-amine);2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;piperidin-4-amine?

The IUPAC name of bis(2-aminoethanol);(4-aminopiperidin-1-yl)-methylborinic acid;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid;2-chloro-5-methylsulfonylpyridine;bis(1,1-dioxothian-4-amine);bis(N-methyl-1,1-dioxothian-4-amine);2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;piperidin-4-amine (CID 159287056) is bis(2-aminoethanol);(4-aminopiperidin-1-yl)-methylborinic acid;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid;2-chloro-5-methylsulfonylpyridine;bis(1,1-dioxothian-4-amine);bis(N-methyl-1,1-dioxothian-4-amine);2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;piperidin-4-amine.

What is the SMILES notation for bis(2-aminoethanol);(4-aminopiperidin-1-yl)-methylborinic acid;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid;2-chloro-5-methylsulfonylpyridine;bis(1,1-dioxothian-4-amine);bis(N-methyl-1,1-dioxothian-4-amine);2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;piperidin-4-amine?

The canonical SMILES for bis(2-aminoethanol);(4-aminopiperidin-1-yl)-methylborinic acid;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid;2-chloro-5-methylsulfonylpyridine;bis(1,1-dioxothian-4-amine);bis(N-methyl-1,1-dioxothian-4-amine);2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;piperidin-4-amine is CB(O)N1CCC(N)CC1.CNC1CCS(=O)(=O)CC1.CNC1CCS(=O)(=O)CC1.CS(=O)(=O)c1ccc(Cl)nc1.Cc1cc2c(-c3ccc(S(C)(=O)=O)cn3)ccnc2[nH]1.Cc1cc2c(B(O)O)ccnc2n1S(=O)(=O)c1ccccc1.Cc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.NC1CCNCC1.NC1CCS(=O)(=O)CC1.NC1CCS(=O)(=O)CC1.NCCO.NCCO.

What is the InChIKey of bis(2-aminoethanol);(4-aminopiperidin-1-yl)-methylborinic acid;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid;2-chloro-5-methylsulfonylpyridine;bis(1,1-dioxothian-4-amine);bis(N-methyl-1,1-dioxothian-4-amine);2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;piperidin-4-amine?

The InChIKey is KZQIWYOESMAFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O4S.C14H11BrN2O2S.C14H13N3O2S.C6H15BN2O.C6H6ClNO2S.2C6H13NO2S.C5H12N2.2C5H11NO2S.2C2H7NO/c1-10-9-12-13(15(18)19)7-8-16-14(12)17(10)22(20,21)11-5-3-2-4-6-11;1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11;1-9-7-12-11(5-6-15-14(12)17-9)13-4-3-10(8-16-13)20(2,18)19;1-7(10)9-4-2-6(8)3-5-9;1-11(9,10)5-2-3-6(7)8-4-5;2*1-7-6-2-4-10(8,9)5-3-6;6-5-1-3-7-4-2-5;2*6-5-1-3-9(7,8)4-2-5;2*3-1-2-4/h2-9,18-19H,1H3;2-9H,1H3;3-8H,1-2H3,(H,15,17);6,10H,2-5,8H2,1H3;2-4H,1H3;2*6-7H,2-5H2,1H3;5,7H,1-4,6H2;2*5H,1-4,6H2;2*4H,1-3H2.

What are the key properties of bis(2-aminoethanol);(4-aminopiperidin-1-yl)-methylborinic acid;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid;2-chloro-5-methylsulfonylpyridine;bis(1,1-dioxothian-4-amine);bis(N-methyl-1,1-dioxothian-4-amine);2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;piperidin-4-amine?

bis(2-aminoethanol);(4-aminopiperidin-1-yl)-methylborinic acid;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid;2-chloro-5-methylsulfonylpyridine;bis(1,1-dioxothian-4-amine);bis(N-methyl-1,1-dioxothian-4-amine);2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;piperidin-4-amine has a molecular weight of 2135.61 g/mol, XLogP of 2.78, 13 rotatable bonds, 15 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-aminoethanol);(4-aminopiperidin-1-yl)-methylborinic acid;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid;2-chloro-5-methylsulfonylpyridine;bis(1,1-dioxothian-4-amine);bis(N-methyl-1,1-dioxothian-4-amine);2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;piperidin-4-amine is sourced from PubChem (CID 159287056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).