N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide

C25H31N3O5S2 — CID 10006804

IUPACN-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H31N3O5S2/c1-34(29,30)26-23-10-8-21(9-11-23)16-17-28(20-22-6-4-3-5-7-22)18-19-33-25-14-12-24(13-15-25)27-35(2,31)32/h3-15,26-27H,16-20H2,1-2H3
InChIKeyANHBBRKNCYZBJB-UHFFFAOYSA-N
MW517.67 g/mol
LogP3.55
Rot. Bonds13

About N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide

N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide (PubChem CID 10006804) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide
PubChem CID10006804
Molecular FormulaC25H31N3O5S2
Molecular Weight517.67 g/mol
Exact Mass517.17
IUPAC NameN-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H31N3O5S2/c1-34(29,30)26-23-10-8-21(9-11-23)16-17-28(20-22-6-4-3-5-7-22)18-19-33-25-14-12-24(13-15-25)27-35(2,31)32/h3-15,26-27H,16-20H2,1-2H3
InChIKeyANHBBRKNCYZBJB-UHFFFAOYSA-N
XLogP3.55
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide (CID 10006804) is N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2)Cc2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide?
The InChIKey is ANHBBRKNCYZBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-34(29,30)26-23-10-8-21(9-11-23)16-17-28(20-22-6-4-3-5-7-22)18-19-33-25-14-12-24(13-15-25)27-35(2,31)32/h3-15,26-27H,16-20H2,1-2H3.
What are the key properties of N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 517.67 g/mol, XLogP of 3.55, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10006804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).