N-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide

C25H28N2O3S — CID 18512192

IUPACN-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESC=CCOc1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1
InChIInChI=1S/C25H28N2O3S/c1-4-17-30-23-15-13-22(14-16-23)19-27(18-21-9-6-5-7-10-21)25-12-8-11-24(20(25)2)26-31(3,28)29/h4-16,26H,1,17-19H2,2-3H3
InChIKeyGLFNUCXUQUABQY-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.14
Rot. Bonds10

About N-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 18512192) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID18512192
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC NameN-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESC=CCOc1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1
InChIInChI=1S/C25H28N2O3S/c1-4-17-30-23-15-13-22(14-16-23)19-27(18-21-9-6-5-7-10-21)25-12-8-11-24(20(25)2)26-31(3,28)29/h4-16,26H,1,17-19H2,2-3H3
InChIKeyGLFNUCXUQUABQY-UHFFFAOYSA-N
XLogP5.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-{2-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-ethyl}-acetamide
CID 18511910
3-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)propanoic Acid
CID 18511931
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
3-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenyl]-propionic acid
CID 18512049
N-[3-(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)propyl]acetamide
CID 18512158
N-{3-[Benzyl-(3-methoxy-benzyl)-amino]-2-methyl-phenyl}-methanesulfonamide
CID 18512163
3-[4-(4-{[(2,4-Difluoro-benzyl)-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenyl]-propionic acid
CID 18512171
4-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)butanoic Acid
CID 18512213
N-{3-[(2,4-Difluoro-benzyl)-(4-phenoxy-benzyl)-amino]-2-methyl-phenyl}-methanesulfonamide
CID 18512224

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (CID 18512192) is N-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is C=CCOc1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1.
What is the InChIKey of N-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is GLFNUCXUQUABQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-4-17-30-23-15-13-22(14-16-23)19-27(18-21-9-6-5-7-10-21)25-12-8-11-24(20(25)2)26-31(3,28)29/h4-16,26H,1,17-19H2,2-3H3.
What are the key properties of N-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 436.58 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18512192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).