N-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide

C19H22N2O4S — CID 23043856

IUPACN-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide
SMILESCOc1ccc(CC#N)c(CCc2cccc(NS(C)(=O)=O)c2)c1OC
InChIInChI=1S/C19H22N2O4S/c1-24-18-10-8-15(11-12-20)17(19(18)25-2)9-7-14-5-4-6-16(13-14)21-26(3,22)23/h4-6,8,10,13,21H,7,9,11H2,1-3H3
InChIKeyLURPOJVBLPPFMI-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.93
Rot. Bonds8

About N-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide

N-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide (PubChem CID 23043856) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is N-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide
PubChem CID23043856
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC NameN-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide
SMILESCOc1ccc(CC#N)c(CCc2cccc(NS(C)(=O)=O)c2)c1OC
InChIInChI=1S/C19H22N2O4S/c1-24-18-10-8-15(11-12-20)17(19(18)25-2)9-7-14-5-4-6-16(13-14)21-26(3,22)23/h4-6,8,10,13,21H,7,9,11H2,1-3H3
InChIKeyLURPOJVBLPPFMI-UHFFFAOYSA-N
XLogP2.93
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile
CID 14346520
N-[3-(3-oxopropyl)phenyl]methanesulfonamide
CID 57444373
N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine
CID 23044051
N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-propylpropan-1-amine
CID 23043997
[3,4-dimethoxy-2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methanol
CID 23044013
N-[3-(aminomethyl)phenyl]methanesulfonamide
CID 10495443
N-[(2,3-dimethoxyphenyl)methyl]-3-(methanesulfonamido)benzamide
CID 55583363
N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride
CID 44523550
N-[4-(aminomethyl)-3-methoxyphenyl]methanesulfonamide
CID 21097532
N-[3-(methanesulfonamido)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 25331173
N-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide
CID 100638212
2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile
CID 19838196

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide (CID 23043856) is N-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide is COc1ccc(CC#N)c(CCc2cccc(NS(C)(=O)=O)c2)c1OC.
What is the InChIKey of N-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide?
The InChIKey is LURPOJVBLPPFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-24-18-10-8-15(11-12-20)17(19(18)25-2)9-7-14-5-4-6-16(13-14)21-26(3,22)23/h4-6,8,10,13,21H,7,9,11H2,1-3H3.
What are the key properties of N-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide?
N-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide has a molecular weight of 374.46 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 23043856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).