N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

C32H32N2O6S — CID 10281523

IUPACN-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OC3CCOC3=O)c2)cc1
InChIInChI=1S/C32H32N2O6S/c1-23-29(33-41(2,36)37)12-7-13-30(23)34(21-24-8-4-3-5-9-24)22-25-14-16-26(17-15-25)39-27-10-6-11-28(20-27)40-31-18-19-38-32(31)35/h3-17,20,31,33H,18-19,21-22H2,1-2H3
InChIKeyYLOUUICGIFFPPQ-UHFFFAOYSA-N
MW572.68 g/mol
LogP6.06
Rot. Bonds11

About N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 10281523) has the molecular formula C32H32N2O6S and a molecular weight of 572.68 g/mol. Its IUPAC name is N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID10281523
Molecular FormulaC32H32N2O6S
Molecular Weight572.68 g/mol
Exact Mass572.20
IUPAC NameN-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OC3CCOC3=O)c2)cc1
InChIInChI=1S/C32H32N2O6S/c1-23-29(33-41(2,36)37)12-7-13-30(23)34(21-24-8-4-3-5-9-24)22-25-14-16-26(17-15-25)39-27-10-6-11-28(20-27)40-31-18-19-38-32(31)35/h3-17,20,31,33H,18-19,21-22H2,1-2H3
InChIKeyYLOUUICGIFFPPQ-UHFFFAOYSA-N
XLogP6.06
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.68
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (CID 10281523) is N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OC3CCOC3=O)c2)cc1.
What is the InChIKey of N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is YLOUUICGIFFPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6S/c1-23-29(33-41(2,36)37)12-7-13-30(23)34(21-24-8-4-3-5-9-24)22-25-14-16-26(17-15-25)39-27-10-6-11-28(20-27)40-31-18-19-38-32(31)35/h3-17,20,31,33H,18-19,21-22H2,1-2H3.
What are the key properties of N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 572.68 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 10281523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).