N-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide

C11H15BrN4O2S2 — CID 79306034

IUPACN-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide
SMILESCC(C)(Cn1c(=S)[nH]c2cc(Br)cnc21)NS(C)(=O)=O
InChIInChI=1S/C11H15BrN4O2S2/c1-11(2,15-20(3,17)18)6-16-9-8(14-10(16)19)4-7(12)5-13-9/h4-5,15H,6H2,1-3H3,(H,14,19)
InChIKeyBHHKTAGGOAPOCV-UHFFFAOYSA-N
MW379.31 g/mol
LogP2.18
Rot. Bonds4

About N-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide

N-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide (PubChem CID 79306034) has the molecular formula C11H15BrN4O2S2 and a molecular weight of 379.31 g/mol. Its IUPAC name is N-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide
PubChem CID79306034
Molecular FormulaC11H15BrN4O2S2
Molecular Weight379.31 g/mol
Exact Mass377.98
IUPAC NameN-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide
SMILESCC(C)(Cn1c(=S)[nH]c2cc(Br)cnc21)NS(C)(=O)=O
InChIInChI=1S/C11H15BrN4O2S2/c1-11(2,15-20(3,17)18)6-16-9-8(14-10(16)19)4-7(12)5-13-9/h4-5,15H,6H2,1-3H3,(H,14,19)
InChIKeyBHHKTAGGOAPOCV-UHFFFAOYSA-N
XLogP2.18
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide?
The IUPAC name of N-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide (CID 79306034) is N-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide?
The canonical SMILES for N-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide is CC(C)(Cn1c(=S)[nH]c2cc(Br)cnc21)NS(C)(=O)=O.
What is the InChIKey of N-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide?
The InChIKey is BHHKTAGGOAPOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2S2/c1-11(2,15-20(3,17)18)6-16-9-8(14-10(16)19)4-7(12)5-13-9/h4-5,15H,6H2,1-3H3,(H,14,19).
What are the key properties of N-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide?
N-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide has a molecular weight of 379.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-yl]methanesulfonamide is sourced from PubChem (CID 79306034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).