N-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide

C17H21Cl2N3O3S — CID 46227093

IUPACN-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OCCNCCNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H21Cl2N3O3S/c1-26(23,24)22-13-2-5-15(6-3-13)25-11-10-20-8-9-21-14-4-7-16(18)17(19)12-14/h2-7,12,20-22H,8-11H2,1H3
InChIKeyZODXHEFTTJWNPK-UHFFFAOYSA-N
MW418.35 g/mol
LogP3.45
Rot. Bonds10

About N-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide

N-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide (PubChem CID 46227093) has the molecular formula C17H21Cl2N3O3S and a molecular weight of 418.35 g/mol. Its IUPAC name is N-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide
PubChem CID46227093
Molecular FormulaC17H21Cl2N3O3S
Molecular Weight418.35 g/mol
Exact Mass417.07
IUPAC NameN-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OCCNCCNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H21Cl2N3O3S/c1-26(23,24)22-13-2-5-15(6-3-13)25-11-10-20-8-9-21-14-4-7-16(18)17(19)12-14/h2-7,12,20-22H,8-11H2,1H3
InChIKeyZODXHEFTTJWNPK-UHFFFAOYSA-N
XLogP3.45
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide (CID 46227093) is N-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OCCNCCNc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide?
The InChIKey is ZODXHEFTTJWNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O3S/c1-26(23,24)22-13-2-5-15(6-3-13)25-11-10-20-8-9-21-14-4-7-16(18)17(19)12-14/h2-7,12,20-22H,8-11H2,1H3.
What are the key properties of N-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide?
N-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide has a molecular weight of 418.35 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,4-dichloroanilino)ethylamino]ethoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 46227093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).