methanesulfonyl chloride;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]aniline;N-[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methanesulfonamide

C40H43ClN6O8S2 — CID 158147763

About methanesulfonyl chloride;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]aniline;N-[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methanesulfonamide

methanesulfonyl chloride;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]aniline;N-[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methanesulfonamide (PubChem CID 158147763) has the molecular formula C40H43ClN6O8S2 and a molecular weight of 835.41 g/mol. Its IUPAC name is methanesulfonyl chloride;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]aniline;N-[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: methanesulfonyl chloride;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]aniline;N-[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methanesulfonamide
• PubChem CID: 158147763
• Molecular Formula: C40H43ClN6O8S2
• Molecular Weight: 835.41 g/mol
• Exact Mass: 834.23
• IUPAC Name: methanesulfonyl chloride;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]aniline;N-[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methanesulfonamide
• SMILES: COc1ccc(Cc2cc(-c3ccccc3OC)ncn2)cc1N.COc1ccc(Cc2cc(-c3ccccc3OC)ncn2)cc1NS(C)(=O)=O.CS(=O)(=O)Cl
• InChI: InChI=1S/C20H21N3O4S.C19H19N3O2.CH3ClO2S/c1-26-19-7-5-4-6-16(19)17-12-15(21-13-22-17)10-14-8-9-20(27-2)18(11-14)23-28(3,24)25;1-23-18-6-4-3-5-15(18)17-11-14(21-12-22-17)9-13-7-8-19(24-2)16(20)10-13;1-5(2,3)4/h4-9,11-13,23H,10H2,1-3H3;3-8,10-12H,9,20H2,1-2H3;1H3
• InChIKey: FUSMEWXLWAQZNU-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 194.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.41
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methanesulfonyl chloride;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]aniline;N-[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methanesulfonamide?

The IUPAC name of methanesulfonyl chloride;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]aniline;N-[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methanesulfonamide (CID 158147763) is methanesulfonyl chloride;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]aniline;N-[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methanesulfonamide.

What is the SMILES notation for methanesulfonyl chloride;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]aniline;N-[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methanesulfonamide?

The canonical SMILES for methanesulfonyl chloride;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]aniline;N-[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methanesulfonamide is COc1ccc(Cc2cc(-c3ccccc3OC)ncn2)cc1N.COc1ccc(Cc2cc(-c3ccccc3OC)ncn2)cc1NS(C)(=O)=O.CS(=O)(=O)Cl.

What is the InChIKey of methanesulfonyl chloride;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]aniline;N-[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methanesulfonamide?

The InChIKey is FUSMEWXLWAQZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S.C19H19N3O2.CH3ClO2S/c1-26-19-7-5-4-6-16(19)17-12-15(21-13-22-17)10-14-8-9-20(27-2)18(11-14)23-28(3,24)25;1-23-18-6-4-3-5-15(18)17-11-14(21-12-22-17)9-13-7-8-19(24-2)16(20)10-13;1-5(2,3)4/h4-9,11-13,23H,10H2,1-3H3;3-8,10-12H,9,20H2,1-2H3;1H3.

What are the key properties of methanesulfonyl chloride;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]aniline;N-[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methanesulfonamide?

methanesulfonyl chloride;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]aniline;N-[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 835.41 g/mol, XLogP of 6.64, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonyl chloride;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]aniline;N-[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 158147763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).