N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C50H54BBrN6O6S2 — CID 158742995

About N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158742995) has the molecular formula C50H54BBrN6O6S2 and a molecular weight of 989.87 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 158742995
• Molecular Formula: C50H54BBrN6O6S2
• Molecular Weight: 989.87 g/mol
• Exact Mass: 988.28
• IUPAC Name: N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCS(=O)(=O)NC(c1cncc(Br)c1)C1CC1.[C-]#[N+]c1ccc2cc(-c3cncc(C(NS(=O)(=O)CC)C4CC4)c3)ccc2c1.[C-]#[N+]c1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1
• InChI: InChI=1S/C22H21N3O2S.C17H18BNO2.C11H15BrN2O2S/c1-3-28(26,27)25-22(15-4-5-15)20-11-19(13-24-14-20)17-6-7-18-12-21(23-2)9-8-16(18)10-17;1-16(2)17(3,4)21-18(20-16)14-8-6-13-11-15(19-5)9-7-12(13)10-14;1-2-17(15,16)14-11(8-3-4-8)9-5-10(12)7-13-6-9/h6-15,22,25H,3-5H2,1H3;6-11H,1-4H3;5-8,11,14H,2-4H2,1H3
• InChIKey: IMNOBHAULBLSIB-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 145.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.87
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158742995) is N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCS(=O)(=O)NC(c1cncc(Br)c1)C1CC1.[C-]#[N+]c1ccc2cc(-c3cncc(C(NS(=O)(=O)CC)C4CC4)c3)ccc2c1.[C-]#[N+]c1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1.

What is the InChIKey of N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is IMNOBHAULBLSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S.C17H18BNO2.C11H15BrN2O2S/c1-3-28(26,27)25-22(15-4-5-15)20-11-19(13-24-14-20)17-6-7-18-12-21(23-2)9-8-16(18)10-17;1-16(2)17(3,4)21-18(20-16)14-8-6-13-11-15(19-5)9-7-12(13)10-14;1-2-17(15,16)14-11(8-3-4-8)9-5-10(12)7-13-6-9/h6-15,22,25H,3-5H2,1H3;6-11H,1-4H3;5-8,11,14H,2-4H2,1H3.

What are the key properties of N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 989.87 g/mol, XLogP of 10.77, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158742995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).