1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene

C19H26N3O5S2- — CID 169226968

IUPAC1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene
SMILESCN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(CNS(=O)[O-])cc1
InChIInChI=1S/C19H27N3O5S2/c1-22(12-11-16-3-5-17(6-4-16)15-20-28(23)24)13-14-27-19-9-7-18(8-10-19)21-29(2,25)26/h3-10,20-21H,11-15H2,1-2H3,(H,23,24)/p-1
InChIKeyFZFVBDIADCFVIH-UHFFFAOYSA-M
MW440.57 g/mol
LogP1.50
Rot. Bonds12

About 1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene

1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene (PubChem CID 169226968) has the molecular formula C19H26N3O5S2- and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene.

Molecular Properties

Compound Name1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene
PubChem CID169226968
Molecular FormulaC19H26N3O5S2-
Molecular Weight440.57 g/mol
Exact Mass440.13
IUPAC Name1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene
SMILESCN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(CNS(=O)[O-])cc1
InChIInChI=1S/C19H27N3O5S2/c1-22(12-11-16-3-5-17(6-4-16)15-20-28(23)24)13-14-27-19-9-7-18(8-10-19)21-29(2,25)26/h3-10,20-21H,11-15H2,1-2H3,(H,23,24)/p-1
InChIKeyFZFVBDIADCFVIH-UHFFFAOYSA-M
XLogP1.50
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]phenyl]methanesulfonamide
CID 54136082
2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide
CID 59046007
N-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide
CID 14645113
N-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide
CID 142074181
N-[4-[2-[2-[[4-(methanesulfonamido)phenyl]-phenylmethoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide
CID 14645114
N-[4-[2-[2-(4-aminophenoxy)ethyl-methylamino]ethyl]phenyl]methanesulfonamide;1-(2-bromoethoxy)-4-nitrobenzene;[4-(chlorosulfonylmethyl)phenyl]methanesulfonyl chloride;N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide;N-[4-[2-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]ethoxy]phenyl]-1-[4-[[4-[2-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]ethoxy]phenyl]sulfamoylmethyl]phenyl]methanesulfonamide;N-[4-[2-(methylamino)ethyl]phenyl]methanesulfonamide;N-[4-[2-[methyl-[2-(4-nitrophenoxy)ethyl]amino]ethyl]phenyl]methanesulfonamide
CID 158064526
N-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane
CID 66768922
4-(methanesulfonamido)-N-[2-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]ethyl]benzamide
CID 67936136
N-[4-[2-[methyl-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethyl]amino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 67839710
N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide
CID 57203942
3-[4-(methanesulfonamido)phenoxy]propanamide
CID 61062457
ethane;ethene;4-[2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]ethoxy]benzamide
CID 143210969

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene?
The IUPAC name of 1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene (CID 169226968) is 1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene.
What is the SMILES notation for 1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene?
The canonical SMILES for 1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene is CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(CNS(=O)[O-])cc1.
What is the InChIKey of 1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene?
The InChIKey is FZFVBDIADCFVIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27N3O5S2/c1-22(12-11-16-3-5-17(6-4-16)15-20-28(23)24)13-14-27-19-9-7-18(8-10-19)21-29(2,25)26/h3-10,20-21H,11-15H2,1-2H3,(H,23,24)/p-1.
What are the key properties of 1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene?
1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene has a molecular weight of 440.57 g/mol, XLogP of 1.50, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene is sourced from PubChem (CID 169226968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).