N-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide

C25H29NO5S — CID 3617270

IUPACN-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1N(CC(O)COc1c(C)cc(C)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H29NO5S/c1-18-14-19(2)25(20(3)15-18)31-17-21(27)16-26(23-12-8-9-13-24(23)30-4)32(28,29)22-10-6-5-7-11-22/h5-15,21,27H,16-17H2,1-4H3
InChIKeyUMHRLZCGIIVEPG-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.26
Rot. Bonds9

About N-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide

N-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 3617270) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID3617270
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC NameN-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1N(CC(O)COc1c(C)cc(C)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H29NO5S/c1-18-14-19(2)25(20(3)15-18)31-17-21(27)16-26(23-12-8-9-13-24(23)30-4)32(28,29)22-10-6-5-7-11-22/h5-15,21,27H,16-17H2,1-4H3
InChIKeyUMHRLZCGIIVEPG-UHFFFAOYSA-N
XLogP4.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide (CID 3617270) is N-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1N(CC(O)COc1c(C)cc(C)cc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is UMHRLZCGIIVEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-18-14-19(2)25(20(3)15-18)31-17-21(27)16-26(23-12-8-9-13-24(23)30-4)32(28,29)22-10-6-5-7-11-22/h5-15,21,27H,16-17H2,1-4H3.
What are the key properties of N-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide?
N-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 455.58 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 3617270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).