2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine

C50H53BCl3N7O9S2 — CID 159914055

IUPAC2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine
SMILESCC(C)(O)c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)cc2)nc1.CC(C)(O)c1ccc(Cl)nc1.CC1(C)OB(c2ccc(S(=O)(=O)c3ccc(N)nc3)cc2)OC1(C)C.O=C(Cl)c1ccc(Cl)nc1
InChIInChI=1S/C19H19N3O3S.C17H21BN2O4S.C8H10ClNO.C6H3Cl2NO/c1-19(2,23)14-5-9-17(21-11-14)13-3-6-15(7-4-13)26(24,25)16-8-10-18(20)22-12-16;1-16(2)17(3,4)24-18(23-16)12-5-7-13(8-6-12)25(21,22)14-9-10-15(19)20-11-14;1-8(2,11)6-3-4-7(9)10-5-6;7-5-2-1-4(3-9-5)6(8)10/h3-12,23H,1-2H3,(H2,20,22);5-11H,1-4H3,(H2,19,20);3-5,11H,1-2H3;1-3H
InChIKeyNXNZONRQSABPRT-UHFFFAOYSA-N
MW1077.32 g/mol
LogP8.66
Rot. Bonds9

About 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine

2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine (PubChem CID 159914055) has the molecular formula C50H53BCl3N7O9S2 and a molecular weight of 1077.32 g/mol. Its IUPAC name is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine.

Molecular Properties

Compound Name2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine
PubChem CID159914055
Molecular FormulaC50H53BCl3N7O9S2
Molecular Weight1077.32 g/mol
Exact Mass1075.25
IUPAC Name2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine
SMILESCC(C)(O)c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)cc2)nc1.CC(C)(O)c1ccc(Cl)nc1.CC1(C)OB(c2ccc(S(=O)(=O)c3ccc(N)nc3)cc2)OC1(C)C.O=C(Cl)c1ccc(Cl)nc1
InChIInChI=1S/C19H19N3O3S.C17H21BN2O4S.C8H10ClNO.C6H3Cl2NO/c1-19(2,23)14-5-9-17(21-11-14)13-3-6-15(7-4-13)26(24,25)16-8-10-18(20)22-12-16;1-16(2)17(3,4)24-18(23-16)12-5-7-13(8-6-12)25(21,22)14-9-10-15(19)20-11-14;1-8(2,11)6-3-4-7(9)10-5-6;7-5-2-1-4(3-9-5)6(8)10/h3-12,23H,1-2H3,(H2,20,22);5-11H,1-4H3,(H2,19,20);3-5,11H,1-2H3;1-3H
InChIKeyNXNZONRQSABPRT-UHFFFAOYSA-N
XLogP8.66
TPSA260.76 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.32
LogP ≤ 58.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine?
The IUPAC name of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine (CID 159914055) is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine.
What is the SMILES notation for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine?
The canonical SMILES for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine is CC(C)(O)c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)cc2)nc1.CC(C)(O)c1ccc(Cl)nc1.CC1(C)OB(c2ccc(S(=O)(=O)c3ccc(N)nc3)cc2)OC1(C)C.O=C(Cl)c1ccc(Cl)nc1.
What is the InChIKey of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine?
The InChIKey is NXNZONRQSABPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S.C17H21BN2O4S.C8H10ClNO.C6H3Cl2NO/c1-19(2,23)14-5-9-17(21-11-14)13-3-6-15(7-4-13)26(24,25)16-8-10-18(20)22-12-16;1-16(2)17(3,4)24-18(23-16)12-5-7-13(8-6-12)25(21,22)14-9-10-15(19)20-11-14;1-8(2,11)6-3-4-7(9)10-5-6;7-5-2-1-4(3-9-5)6(8)10/h3-12,23H,1-2H3,(H2,20,22);5-11H,1-4H3,(H2,19,20);3-5,11H,1-2H3;1-3H.
What are the key properties of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine?
2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine has a molecular weight of 1077.32 g/mol, XLogP of 8.66, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-3-pyridinyl]propan-2-ol;6-chloropyridine-3-carbonyl chloride;2-(6-chloro-3-pyridinyl)propan-2-ol;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyridin-2-amine is sourced from PubChem (CID 159914055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).