N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide

C25H30N2O5S2 — CID 10864049

IUPACN-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccc(CN(CCc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H30N2O5S2/c1-32-25-15-11-23(12-16-25)20-26(19-22-7-5-4-6-8-22)18-17-21-9-13-24(14-10-21)27(33(2,28)29)34(3,30)31/h4-16H,17-20H2,1-3H3
InChIKeyJTZODGIGUSUCDX-UHFFFAOYSA-N
MW502.66 g/mol
LogP3.67
Rot. Bonds11

About N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide

N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 10864049) has the molecular formula C25H30N2O5S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID10864049
Molecular FormulaC25H30N2O5S2
Molecular Weight502.66 g/mol
Exact Mass502.16
IUPAC NameN-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccc(CN(CCc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H30N2O5S2/c1-32-25-15-11-23(12-16-25)20-26(19-22-7-5-4-6-8-22)18-17-21-9-13-24(14-10-21)27(33(2,28)29)34(3,30)31/h4-16H,17-20H2,1-3H3
InChIKeyJTZODGIGUSUCDX-UHFFFAOYSA-N
XLogP3.67
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide with MolForge

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Related Compounds

Dofetilide
CID 71329
N-(4-(Diethylamino)benzyl)-4-methoxy-N-(p-tolyl)benzenesulfonamide
CID 71584280
N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide
CID 10006804
N-{3-[Benzyl-(4-methoxy-benzyl)-amino]-2-methyl-phenyl}-methanesulfonamide
CID 18511980
N-{3-[[4-(allyloxy)benzyl](benzyl)amino]-2-methylphenyl}methanesulfonamide
CID 18512192
N-[4-[2-[benzyl-[(2-methoxyphenyl)methyl]amino]ethyl]phenyl]methanesulfonamide
CID 10862804
N-[4-[2-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 10951394
N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide
CID 10983512
N-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide
CID 11125100
N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]methanesulfonamide
CID 11734297
N-[4-[2-[(4-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]methanesulfonamide
CID 11826642
N-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]methanesulfonamide
CID 44331453

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide (CID 10864049) is N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide is COc1ccc(CN(CCc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)Cc2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is JTZODGIGUSUCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S2/c1-32-25-15-11-23(12-16-25)20-26(19-22-7-5-4-6-8-22)18-17-21-9-13-24(14-10-21)27(33(2,28)29)34(3,30)31/h4-16H,17-20H2,1-3H3.
What are the key properties of N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 502.66 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 10864049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).