N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide

C20H21BrN4O3S2 — CID 59682985

IUPACN-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide
SMILESCOc1ccc(C2(c3cccc(Br)c3)NC(=S)N3CC(NS(C)(=O)=O)CN=C32)cc1
InChIInChI=1S/C20H21BrN4O3S2/c1-28-17-8-6-13(7-9-17)20(14-4-3-5-15(21)10-14)18-22-11-16(24-30(2,26)27)12-25(18)19(29)23-20/h3-10,16,24H,11-12H2,1-2H3,(H,23,29)
InChIKeyKQJIGZXXPISLLT-UHFFFAOYSA-N
MW509.45 g/mol
LogP2.22
Rot. Bonds5

About N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide

N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide (PubChem CID 59682985) has the molecular formula C20H21BrN4O3S2 and a molecular weight of 509.45 g/mol. Its IUPAC name is N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide
PubChem CID59682985
Molecular FormulaC20H21BrN4O3S2
Molecular Weight509.45 g/mol
Exact Mass508.02
IUPAC NameN-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide
SMILESCOc1ccc(C2(c3cccc(Br)c3)NC(=S)N3CC(NS(C)(=O)=O)CN=C32)cc1
InChIInChI=1S/C20H21BrN4O3S2/c1-28-17-8-6-13(7-9-17)20(14-4-3-5-15(21)10-14)18-22-11-16(24-30(2,26)27)12-25(18)19(29)23-20/h3-10,16,24H,11-12H2,1-2H3,(H,23,29)
InChIKeyKQJIGZXXPISLLT-UHFFFAOYSA-N
XLogP2.22
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 52.22
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-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide?
The IUPAC name of N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide (CID 59682985) is N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide is COc1ccc(C2(c3cccc(Br)c3)NC(=S)N3CC(NS(C)(=O)=O)CN=C32)cc1.
What is the InChIKey of N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide?
The InChIKey is KQJIGZXXPISLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3S2/c1-28-17-8-6-13(7-9-17)20(14-4-3-5-15(21)10-14)18-22-11-16(24-30(2,26)27)12-25(18)19(29)23-20/h3-10,16,24H,11-12H2,1-2H3,(H,23,29).
What are the key properties of N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide?
N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide has a molecular weight of 509.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide is sourced from PubChem (CID 59682985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).