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

C18H23Cl2N3O2S — CID 44515310

IUPACN-[4-[3-[2-(3,4-dichloroanilino)ethylamino]propyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCCNCCNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H23Cl2N3O2S/c1-26(24,25)23-15-6-4-14(5-7-15)3-2-10-21-11-12-22-16-8-9-17(19)18(20)13-16/h4-9,13,21-23H,2-3,10-12H2,1H3
InChIKeyQQKFLUBSTABOJV-UHFFFAOYSA-N
MW416.37 g/mol
LogP4.00
Rot. Bonds10

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

N-[4-[3-[2-(3,4-dichloroanilino)ethylamino]propyl]phenyl]methanesulfonamide (PubChem CID 44515310) has the molecular formula C18H23Cl2N3O2S and a molecular weight of 416.37 g/mol. Its IUPAC name is N-[4-[3-[2-(3,4-dichloroanilino)ethylamino]propyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[2-(3,4-dichloroanilino)ethylamino]propyl]phenyl]methanesulfonamide
PubChem CID44515310
Molecular FormulaC18H23Cl2N3O2S
Molecular Weight416.37 g/mol
Exact Mass415.09
IUPAC NameN-[4-[3-[2-(3,4-dichloroanilino)ethylamino]propyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCCNCCNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H23Cl2N3O2S/c1-26(24,25)23-15-6-4-14(5-7-15)3-2-10-21-11-12-22-16-8-9-17(19)18(20)13-16/h4-9,13,21-23H,2-3,10-12H2,1H3
InChIKeyQQKFLUBSTABOJV-UHFFFAOYSA-N
XLogP4.00
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[2-(3,4-dichloroanilino)ethylamino]propyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-[2-(3,4-dichloroanilino)ethylamino]propyl]phenyl]methanesulfonamide (CID 44515310) is N-[4-[3-[2-(3,4-dichloroanilino)ethylamino]propyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[2-(3,4-dichloroanilino)ethylamino]propyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[2-(3,4-dichloroanilino)ethylamino]propyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CCCNCCNc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[3-[2-(3,4-dichloroanilino)ethylamino]propyl]phenyl]methanesulfonamide?
The InChIKey is QQKFLUBSTABOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O2S/c1-26(24,25)23-15-6-4-14(5-7-15)3-2-10-21-11-12-22-16-8-9-17(19)18(20)13-16/h4-9,13,21-23H,2-3,10-12H2,1H3.
What are the key properties of N-[4-[3-[2-(3,4-dichloroanilino)ethylamino]propyl]phenyl]methanesulfonamide?
N-[4-[3-[2-(3,4-dichloroanilino)ethylamino]propyl]phenyl]methanesulfonamide has a molecular weight of 416.37 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-(3,4-dichloroanilino)ethylamino]propyl]phenyl]methanesulfonamide is sourced from PubChem (CID 44515310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).