2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide

C25H30BrN3O7S — CID 142359701

IUPAC2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)CC(C)(O)c2ncc(Br)cn2)c(OC)c1
InChIInChI=1S/C25H30BrN3O7S/c1-25(30,24-27-12-19(26)13-28-24)16-37(31,32)29(14-17-6-8-20(33-2)10-22(17)35-4)15-18-7-9-21(34-3)11-23(18)36-5/h6-13,30H,14-16H2,1-5H3
InChIKeyROCUIVBQYAVYRR-UHFFFAOYSA-N
MW596.50 g/mol
LogP3.51
Rot. Bonds12

About 2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide

2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide (PubChem CID 142359701) has the molecular formula C25H30BrN3O7S and a molecular weight of 596.50 g/mol. Its IUPAC name is 2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide.

Molecular Properties

Compound Name2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide
PubChem CID142359701
Molecular FormulaC25H30BrN3O7S
Molecular Weight596.50 g/mol
Exact Mass595.10
IUPAC Name2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)CC(C)(O)c2ncc(Br)cn2)c(OC)c1
InChIInChI=1S/C25H30BrN3O7S/c1-25(30,24-27-12-19(26)13-28-24)16-37(31,32)29(14-17-6-8-20(33-2)10-22(17)35-4)15-18-7-9-21(34-3)11-23(18)36-5/h6-13,30H,14-16H2,1-5H3
InChIKeyROCUIVBQYAVYRR-UHFFFAOYSA-N
XLogP3.51
TPSA120.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide?
The IUPAC name of 2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide (CID 142359701) is 2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide.
What is the SMILES notation for 2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide?
The canonical SMILES for 2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)CC(C)(O)c2ncc(Br)cn2)c(OC)c1.
What is the InChIKey of 2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide?
The InChIKey is ROCUIVBQYAVYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O7S/c1-25(30,24-27-12-19(26)13-28-24)16-37(31,32)29(14-17-6-8-20(33-2)10-22(17)35-4)15-18-7-9-21(34-3)11-23(18)36-5/h6-13,30H,14-16H2,1-5H3.
What are the key properties of 2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide?
2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide has a molecular weight of 596.50 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-hydroxypropane-1-sulfonamide is sourced from PubChem (CID 142359701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).