N-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide

C18H22N2O4S — CID 11810571

IUPACN-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide
SMILESCN(CCc1ccc(NS(C)(=O)=O)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N2O4S/c1-20(12-15-5-8-17-18(11-15)24-13-23-17)10-9-14-3-6-16(7-4-14)19-25(2,21)22/h3-8,11,19H,9-10,12-13H2,1-2H3
InChIKeyMRVPEVMSIPPKTF-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.46
Rot. Bonds7

About N-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide

N-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide (PubChem CID 11810571) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide
PubChem CID11810571
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC NameN-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide
SMILESCN(CCc1ccc(NS(C)(=O)=O)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N2O4S/c1-20(12-15-5-8-17-18(11-15)24-13-23-17)10-9-14-3-6-16(7-4-14)19-25(2,21)22/h3-8,11,19H,9-10,12-13H2,1-2H3
InChIKeyMRVPEVMSIPPKTF-UHFFFAOYSA-N
XLogP2.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide (CID 11810571) is N-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide is CN(CCc1ccc(NS(C)(=O)=O)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide?
The InChIKey is MRVPEVMSIPPKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-20(12-15-5-8-17-18(11-15)24-13-23-17)10-9-14-3-6-16(7-4-14)19-25(2,21)22/h3-8,11,19H,9-10,12-13H2,1-2H3.
What are the key properties of N-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 362.45 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 11810571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).