N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide

C21H29N3O5S2 — CID 10983512

IUPACN-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide
SMILESC=CCN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H29N3O5S2/c1-4-14-24(15-13-18-5-7-19(8-6-18)22-30(2,25)26)16-17-29-21-11-9-20(10-12-21)23-31(3,27)28/h4-12,22-23H,1,13-17H2,2-3H3
InChIKeyAJTVZVMSGMQPCL-UHFFFAOYSA-N
MW467.61 g/mol
LogP2.54
Rot. Bonds13

About N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide

N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 10983512) has the molecular formula C21H29N3O5S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide
PubChem CID10983512
Molecular FormulaC21H29N3O5S2
Molecular Weight467.61 g/mol
Exact Mass467.15
IUPAC NameN-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide
SMILESC=CCN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H29N3O5S2/c1-4-14-24(15-13-18-5-7-19(8-6-18)22-30(2,25)26)16-17-29-21-11-9-20(10-12-21)23-31(3,27)28/h4-12,22-23H,1,13-17H2,2-3H3
InChIKeyAJTVZVMSGMQPCL-UHFFFAOYSA-N
XLogP2.54
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dofetilide
CID 71329
N-Methyl-2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 14645090
Methanesulfonamide, N-(4-(2-((2-(4-((methylsulfonyl)amino)phenoxy)ethyl)amino)ethyl)phenyl)-
CID 10455225
N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 669037
N-[3-Amino-4-(2-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-ethoxy)-phenyl]-methanesulfonamide
CID 9933928
N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide
CID 10006804
2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 11056631
N-[4-({[2-hydroxy-3-(3-methylphenoxy)propyl]amino}methyl)phenyl]methanesulfonamide
CID 14739889
N-[4-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methanesulfonamide
CID 14739890
N-[4-({2-Hydroxy-3-[4-(2-methoxy-ethyl)-phenoxy]-propylamino}-methyl)-phenyl]-methanesulfonamide
CID 14739891
(S)-1-(4-Methanesulfonamidophenoxy)-3-(3,4-dimethylphenylethylamino)-2-propanol
CID 25107695
2-(4-tert-butylphenoxy)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide
CID 87803380

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide (CID 10983512) is N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide is C=CCN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide?
The InChIKey is AJTVZVMSGMQPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S2/c1-4-14-24(15-13-18-5-7-19(8-6-18)22-30(2,25)26)16-17-29-21-11-9-20(10-12-21)23-31(3,27)28/h4-12,22-23H,1,13-17H2,2-3H3.
What are the key properties of N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 467.61 g/mol, XLogP of 2.54, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10983512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).