8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine

C45H40N8O6S2 — CID 122690794

IUPAC8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
SMILESCC1(C)COc2ccc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)cc21.COc1cccc(-c2cc(Nc3cnccc3S(C)(=O)=O)cc3nccnc23)c1
InChIInChI=1S/C24H22N4O3S.C21H18N4O3S/c1-24(2)14-31-21-5-4-15(10-18(21)24)17-11-16(12-19-23(17)27-9-8-26-19)28-20-13-25-7-6-22(20)32(3,29)30;1-28-16-5-3-4-14(10-16)17-11-15(12-18-21(17)24-9-8-23-18)25-19-13-22-7-6-20(19)29(2,26)27/h4-13,28H,14H2,1-3H3;3-13,25H,1-2H3
InChIKeyVRPARNXMRKYDCR-UHFFFAOYSA-N
MW853.00 g/mol
LogP8.36
Rot. Bonds9

About 8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine

8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine (PubChem CID 122690794) has the molecular formula C45H40N8O6S2 and a molecular weight of 853.00 g/mol. Its IUPAC name is 8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine.

Molecular Properties

Compound Name8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
PubChem CID122690794
Molecular FormulaC45H40N8O6S2
Molecular Weight853.00 g/mol
Exact Mass852.25
IUPAC Name8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
SMILESCC1(C)COc2ccc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)cc21.COc1cccc(-c2cc(Nc3cnccc3S(C)(=O)=O)cc3nccnc23)c1
InChIInChI=1S/C24H22N4O3S.C21H18N4O3S/c1-24(2)14-31-21-5-4-15(10-18(21)24)17-11-16(12-19-23(17)27-9-8-26-19)28-20-13-25-7-6-22(20)32(3,29)30;1-28-16-5-3-4-14(10-16)17-11-15(12-18-21(17)24-9-8-23-18)25-19-13-22-7-6-20(19)29(2,26)27/h4-13,28H,14H2,1-3H3;3-13,25H,1-2H3
InChIKeyVRPARNXMRKYDCR-UHFFFAOYSA-N
XLogP8.36
TPSA188.14 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.00
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
The IUPAC name of 8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine (CID 122690794) is 8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine.
What is the SMILES notation for 8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
The canonical SMILES for 8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine is CC1(C)COc2ccc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)cc21.COc1cccc(-c2cc(Nc3cnccc3S(C)(=O)=O)cc3nccnc23)c1.
What is the InChIKey of 8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
The InChIKey is VRPARNXMRKYDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S.C21H18N4O3S/c1-24(2)14-31-21-5-4-15(10-18(21)24)17-11-16(12-19-23(17)27-9-8-26-19)28-20-13-25-7-6-22(20)32(3,29)30;1-28-16-5-3-4-14(10-16)17-11-15(12-18-21(17)24-9-8-23-18)25-19-13-22-7-6-20(19)29(2,26)27/h4-13,28H,14H2,1-3H3;3-13,25H,1-2H3.
What are the key properties of 8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine has a molecular weight of 853.00 g/mol, XLogP of 8.36, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine;8-(3-methoxyphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine is sourced from PubChem (CID 122690794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).