N-[3-[benzyl-[[4-[3-(3-morpholin-4-ylpropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

C35H41N3O5S — CID 10189211

IUPACN-[3-[benzyl-[[4-[3-(3-morpholin-4-ylpropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCN3CCOCC3)c2)cc1
InChIInChI=1S/C35H41N3O5S/c1-28-34(36-44(2,39)40)13-7-14-35(28)38(26-29-9-4-3-5-10-29)27-30-15-17-31(18-16-30)43-33-12-6-11-32(25-33)42-22-8-19-37-20-23-41-24-21-37/h3-7,9-18,25,36H,8,19-24,26-27H2,1-2H3
InChIKeyKPTOFNIIVOLOEA-UHFFFAOYSA-N
MW615.80 g/mol
LogP6.47
Rot. Bonds14

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

N-[3-[benzyl-[[4-[3-(3-morpholin-4-ylpropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 10189211) has the molecular formula C35H41N3O5S and a molecular weight of 615.80 g/mol. Its IUPAC name is N-[3-[benzyl-[[4-[3-(3-morpholin-4-ylpropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-[[4-[3-(3-morpholin-4-ylpropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID10189211
Molecular FormulaC35H41N3O5S
Molecular Weight615.80 g/mol
Exact Mass615.28
IUPAC NameN-[3-[benzyl-[[4-[3-(3-morpholin-4-ylpropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCN3CCOCC3)c2)cc1
InChIInChI=1S/C35H41N3O5S/c1-28-34(36-44(2,39)40)13-7-14-35(28)38(26-29-9-4-3-5-10-29)27-30-15-17-31(18-16-30)43-33-12-6-11-32(25-33)42-22-8-19-37-20-23-41-24-21-37/h3-7,9-18,25,36H,8,19-24,26-27H2,1-2H3
InChIKeyKPTOFNIIVOLOEA-UHFFFAOYSA-N
XLogP6.47
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.80
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[[4-[3-(3-morpholin-4-ylpropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[benzyl-[[4-[3-(3-morpholin-4-ylpropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (CID 10189211) is N-[3-[benzyl-[[4-[3-(3-morpholin-4-ylpropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[benzyl-[[4-[3-(3-morpholin-4-ylpropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[benzyl-[[4-[3-(3-morpholin-4-ylpropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCN3CCOCC3)c2)cc1.
What is the InChIKey of N-[3-[benzyl-[[4-[3-(3-morpholin-4-ylpropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is KPTOFNIIVOLOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O5S/c1-28-34(36-44(2,39)40)13-7-14-35(28)38(26-29-9-4-3-5-10-29)27-30-15-17-31(18-16-30)43-33-12-6-11-32(25-33)42-22-8-19-37-20-23-41-24-21-37/h3-7,9-18,25,36H,8,19-24,26-27H2,1-2H3.
What are the key properties of N-[3-[benzyl-[[4-[3-(3-morpholin-4-ylpropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[benzyl-[[4-[3-(3-morpholin-4-ylpropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 615.80 g/mol, XLogP of 6.47, 14 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-(3-morpholin-4-ylpropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 10189211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).