2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide

C37H50N6O8S3 — CID 59046007

IUPAC2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide
SMILESCN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(=O)(=O)CCN(CCOc2ccc(NS(C)(=O)=O)cc2)CCc2ccc(N)cc2)cc1
InChIInChI=1S/C37H50N6O8S3/c1-42(24-27-50-36-16-12-33(13-17-36)39-52(2,44)45)22-20-31-6-10-35(11-7-31)41-54(48,49)29-26-43(23-21-30-4-8-32(38)9-5-30)25-28-51-37-18-14-34(15-19-37)40-53(3,46)47/h4-19,39-41H,20-29,38H2,1-3H3
InChIKeyORDPUCFGYKQBJS-UHFFFAOYSA-N
MW803.04 g/mol
LogP3.93
Rot. Bonds23

About 2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide

2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide (PubChem CID 59046007) has the molecular formula C37H50N6O8S3 and a molecular weight of 803.04 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide
PubChem CID59046007
Molecular FormulaC37H50N6O8S3
Molecular Weight803.04 g/mol
Exact Mass802.29
IUPAC Name2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide
SMILESCN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(=O)(=O)CCN(CCOc2ccc(NS(C)(=O)=O)cc2)CCc2ccc(N)cc2)cc1
InChIInChI=1S/C37H50N6O8S3/c1-42(24-27-50-36-16-12-33(13-17-36)39-52(2,44)45)22-20-31-6-10-35(11-7-31)41-54(48,49)29-26-43(23-21-30-4-8-32(38)9-5-30)25-28-51-37-18-14-34(15-19-37)40-53(3,46)47/h4-19,39-41H,20-29,38H2,1-3H3
InChIKeyORDPUCFGYKQBJS-UHFFFAOYSA-N
XLogP3.93
TPSA189.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.04
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]phenyl]methanesulfonamide
CID 54136082
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
1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene
CID 169226968
N-[4-[2-[2-(4-aminophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfinamide
CID 142074181
N-[4-[4-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]butyl]phenyl]methanesulfonamide
CID 14645113
N-[4-[2-[2-[[4-(methanesulfonamido)phenyl]-phenylmethoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide
CID 14645114
ethane;ethene;4-[2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]ethoxy]benzamide
CID 143210969
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
4-[2-[methyl(propyl)amino]ethoxy]aniline
CID 43270784
3-[4-(methanesulfonamido)phenoxy]propanamide
CID 61062457
2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide
CID 107587512
4-(methanesulfonamido)-N-[2-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]ethyl]benzamide
CID 67936136

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide?
The IUPAC name of 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) is 2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide?
The canonical SMILES for 2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide is CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(=O)(=O)CCN(CCOc2ccc(NS(C)(=O)=O)cc2)CCc2ccc(N)cc2)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide?
The InChIKey is ORDPUCFGYKQBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N6O8S3/c1-42(24-27-50-36-16-12-33(13-17-36)39-52(2,44)45)22-20-31-6-10-35(11-7-31)41-54(48,49)29-26-43(23-21-30-4-8-32(38)9-5-30)25-28-51-37-18-14-34(15-19-37)40-53(3,46)47/h4-19,39-41H,20-29,38H2,1-3H3.
What are the key properties of 2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide?
2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide has a molecular weight of 803.04 g/mol, XLogP of 3.93, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]-N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 59046007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).