N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide

C18H19BrClN3O2S2 — CID 11656083

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide
SMILESO=S(=O)(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C18H19BrClN3O2S2/c19-14-4-13(8-21-16(14)20)27(24,25)23-17-22-15(9-26-17)18-5-10-1-11(6-18)3-12(2-10)7-18/h4,8-12H,1-3,5-7H2,(H,22,23)
InChIKeyHDIVZTAMWGLSRO-UHFFFAOYSA-N
MW488.86 g/mol
LogP5.22
Rot. Bonds4

About N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide (PubChem CID 11656083) has the molecular formula C18H19BrClN3O2S2 and a molecular weight of 488.86 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide
PubChem CID11656083
Molecular FormulaC18H19BrClN3O2S2
Molecular Weight488.86 g/mol
Exact Mass486.98
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide
SMILESO=S(=O)(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C18H19BrClN3O2S2/c19-14-4-13(8-21-16(14)20)27(24,25)23-17-22-15(9-26-17)18-5-10-1-11(6-18)3-12(2-10)7-18/h4,8-12H,1-3,5-7H2,(H,22,23)
InChIKeyHDIVZTAMWGLSRO-UHFFFAOYSA-N
XLogP5.22
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.86
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide (CID 11656083) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide is O=S(=O)(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cnc(Cl)c(Br)c1.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide?
The InChIKey is HDIVZTAMWGLSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3O2S2/c19-14-4-13(8-21-16(14)20)27(24,25)23-17-22-15(9-26-17)18-5-10-1-11(6-18)3-12(2-10)7-18/h4,8-12H,1-3,5-7H2,(H,22,23).
What are the key properties of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide has a molecular weight of 488.86 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-5-bromo-6-chloropyridine-3-sulfonamide is sourced from PubChem (CID 11656083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).