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

C31H34N2O5S — CID 18512329

IUPACN-[3-[benzyl-[[4-[3-(2-methoxyethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCOCCOc1cccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1
InChIInChI=1S/C31H34N2O5S/c1-24-30(32-39(3,34)35)13-8-14-31(24)33(22-25-9-5-4-6-10-25)23-26-15-17-27(18-16-26)38-29-12-7-11-28(21-29)37-20-19-36-2/h4-18,21,32H,19-20,22-23H2,1-3H3
InChIKeyPWPOGGHRRZJOSX-UHFFFAOYSA-N
MW546.69 g/mol
LogP6.39
Rot. Bonds13

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

N-[3-[benzyl-[[4-[3-(2-methoxyethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 18512329) has the molecular formula C31H34N2O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[3-[benzyl-[[4-[3-(2-methoxyethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-[[4-[3-(2-methoxyethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID18512329
Molecular FormulaC31H34N2O5S
Molecular Weight546.69 g/mol
Exact Mass546.22
IUPAC NameN-[3-[benzyl-[[4-[3-(2-methoxyethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCOCCOc1cccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1
InChIInChI=1S/C31H34N2O5S/c1-24-30(32-39(3,34)35)13-8-14-31(24)33(22-25-9-5-4-6-10-25)23-26-15-17-27(18-16-26)38-29-12-7-11-28(21-29)37-20-19-36-2/h4-18,21,32H,19-20,22-23H2,1-3H3
InChIKeyPWPOGGHRRZJOSX-UHFFFAOYSA-N
XLogP6.39
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{5-[4-({[(2,4-Difluorophenyl)methyl](3-methanesulfonamido-2-methylphenyl)amino}methyl)phenoxy]-2-fluorophenoxy}acetic acid
CID 10210815
4-{4-[3-(4-{[Benzyl(3-methanesulfonamido-2-methylphenyl)amino]methyl}phenoxy)phenoxy]butanamido}butanoic acid
CID 10372181
(4-(4-((Benzyl(2-methyl-3-((methylsulfonyl)amino)phenyl)amino)methyl)phenoxy)phenoxy)acetic acid
CID 11410199
N-[3-(benzyl{4-[3-(3-morpholin-4-ylpropoxy)phenoxy]benzyl}amino)-2-methylphenyl]methanesulfonamide
CID 10189211
N-[3-((2,4-Difluoro-benzyl)-{4-[3-((2S,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-ylmethoxy)-phenoxy]-benzyl}-amino)-2-methyl-phenyl]-methanesulfonamide
CID 10283096
N-{2-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-ethyl}-acetamide
CID 18511910
N-{3-[Benzyl-(4-methoxy-benzyl)-amino]-2-methyl-phenyl}-methanesulfonamide
CID 18511980
(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)acetic Acid
CID 18512030
4-{2-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-acetylamino}-butyric acid
CID 18512103
N-[3-(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)propyl]acetamide
CID 18512158
4-(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)butanoic Acid
CID 18512168
N-{3-[[4-(allyloxy)benzyl](benzyl)amino]-2-methylphenyl}methanesulfonamide
CID 18512192

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[[4-[3-(2-methoxyethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[benzyl-[[4-[3-(2-methoxyethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (CID 18512329) is N-[3-[benzyl-[[4-[3-(2-methoxyethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[benzyl-[[4-[3-(2-methoxyethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[benzyl-[[4-[3-(2-methoxyethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is COCCOc1cccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1.
What is the InChIKey of N-[3-[benzyl-[[4-[3-(2-methoxyethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is PWPOGGHRRZJOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5S/c1-24-30(32-39(3,34)35)13-8-14-31(24)33(22-25-9-5-4-6-10-25)23-26-15-17-27(18-16-26)38-29-12-7-11-28(21-29)37-20-19-36-2/h4-18,21,32H,19-20,22-23H2,1-3H3.
What are the key properties of N-[3-[benzyl-[[4-[3-(2-methoxyethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[benzyl-[[4-[3-(2-methoxyethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 546.69 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-[[4-[3-(2-methoxyethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18512329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).