N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C33H37N3O7S — CID 166044816

IUPACN-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCOc1ccc(CN(c2nccc(COc3ccc(C(C)(C)c4ccc(OCC5CO5)cc4)cc3)n2)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C33H37N3O7S/c1-33(2,25-9-14-28(15-10-25)42-21-30-22-43-30)24-7-12-27(13-8-24)41-20-26-16-17-34-32(35-26)36(44(5,37)38)19-23-6-11-29(39-3)18-31(23)40-4/h6-18,30H,19-22H2,1-5H3
InChIKeySQFBQKVLJGRSJI-UHFFFAOYSA-N
MW619.74 g/mol
LogP5.14
Rot. Bonds14

About N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 166044816) has the molecular formula C33H37N3O7S and a molecular weight of 619.74 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID166044816
Molecular FormulaC33H37N3O7S
Molecular Weight619.74 g/mol
Exact Mass619.24
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCOc1ccc(CN(c2nccc(COc3ccc(C(C)(C)c4ccc(OCC5CO5)cc4)cc3)n2)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C33H37N3O7S/c1-33(2,25-9-14-28(15-10-25)42-21-30-22-43-30)24-7-12-27(13-8-24)41-20-26-16-17-34-32(35-26)36(44(5,37)38)19-23-6-11-29(39-3)18-31(23)40-4/h6-18,30H,19-22H2,1-5H3
InChIKeySQFBQKVLJGRSJI-UHFFFAOYSA-N
XLogP5.14
TPSA112.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.74
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 166044816) is N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is COc1ccc(CN(c2nccc(COc3ccc(C(C)(C)c4ccc(OCC5CO5)cc4)cc3)n2)S(C)(=O)=O)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is SQFBQKVLJGRSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O7S/c1-33(2,25-9-14-28(15-10-25)42-21-30-22-43-30)24-7-12-27(13-8-24)41-20-26-16-17-34-32(35-26)36(44(5,37)38)19-23-6-11-29(39-3)18-31(23)40-4/h6-18,30H,19-22H2,1-5H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 619.74 g/mol, XLogP of 5.14, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).