N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

C32H34N2O4S — CID 18512348

IUPACN-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OC3CCC3)c2)cc1
InChIInChI=1S/C32H34N2O4S/c1-24-31(33-39(2,35)36)15-8-16-32(24)34(22-25-9-4-3-5-10-25)23-26-17-19-28(20-18-26)38-30-14-7-13-29(21-30)37-27-11-6-12-27/h3-5,7-10,13-21,27,33H,6,11-12,22-23H2,1-2H3
InChIKeyQJUBVDVOHGBPBG-UHFFFAOYSA-N
MW542.70 g/mol
LogP7.30
Rot. Bonds11

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

N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 18512348) has the molecular formula C32H34N2O4S and a molecular weight of 542.70 g/mol. Its IUPAC name is N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID18512348
Molecular FormulaC32H34N2O4S
Molecular Weight542.70 g/mol
Exact Mass542.22
IUPAC NameN-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OC3CCC3)c2)cc1
InChIInChI=1S/C32H34N2O4S/c1-24-31(33-39(2,35)36)15-8-16-32(24)34(22-25-9-4-3-5-10-25)23-26-17-19-28(20-18-26)38-30-14-7-13-29(21-30)37-27-11-6-12-27/h3-5,7-10,13-21,27,33H,6,11-12,22-23H2,1-2H3
InChIKeyQJUBVDVOHGBPBG-UHFFFAOYSA-N
XLogP7.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (CID 18512348) is N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OC3CCC3)c2)cc1.
What is the InChIKey of N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is QJUBVDVOHGBPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4S/c1-24-31(33-39(2,35)36)15-8-16-32(24)34(22-25-9-4-3-5-10-25)23-26-17-19-28(20-18-26)38-30-14-7-13-29(21-30)37-27-11-6-12-27/h3-5,7-10,13-21,27,33H,6,11-12,22-23H2,1-2H3.
What are the key properties of N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 542.70 g/mol, XLogP of 7.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18512348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).