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

C19H26N2O5S2 — CID 11026317

IUPACN-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccc(CN(C)CCc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H26N2O5S2/c1-20(15-17-7-11-19(26-2)12-8-17)14-13-16-5-9-18(10-6-16)21(27(3,22)23)28(4,24)25/h5-12H,13-15H2,1-4H3
InChIKeyZRJAGFCBAHOBJK-UHFFFAOYSA-N
MW426.56 g/mol
LogP2.10
Rot. Bonds9

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

N-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 11026317) has the molecular formula C19H26N2O5S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID11026317
Molecular FormulaC19H26N2O5S2
Molecular Weight426.56 g/mol
Exact Mass426.13
IUPAC NameN-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccc(CN(C)CCc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H26N2O5S2/c1-20(15-17-7-11-19(26-2)12-8-17)14-13-16-5-9-18(10-6-16)21(27(3,22)23)28(4,24)25/h5-12H,13-15H2,1-4H3
InChIKeyZRJAGFCBAHOBJK-UHFFFAOYSA-N
XLogP2.10
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Dofetilide
CID 71329
N-(4-(Diethylamino)benzyl)-4-methoxy-N-(p-tolyl)benzenesulfonamide
CID 71584280
Methanesulfonamide, N-(4-(2-((2-(4-((methylsulfonyl)amino)phenoxy)ethyl)amino)ethyl)phenyl)-
CID 10455225
N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-phenylethane-1,2-diamine
CID 44334052
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-[4-[2-[benzyl-[(2-methoxyphenyl)methyl]amino]ethyl]phenyl]methanesulfonamide
CID 10862804
N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 10864049
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-[2-[4-(methanesulfonamido)phenoxy]ethyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]methanesulfonamide
CID 11734297
N-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide
CID 11810571

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide (CID 11026317) is N-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide is COc1ccc(CN(C)CCc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is ZRJAGFCBAHOBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S2/c1-20(15-17-7-11-19(26-2)12-8-17)14-13-16-5-9-18(10-6-16)21(27(3,22)23)28(4,24)25/h5-12H,13-15H2,1-4H3.
What are the key properties of N-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
N-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 426.56 g/mol, XLogP of 2.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 11026317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).