N-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide

C18H21Cl2N3O4S — CID 46227039

IUPACN-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide
SMILESCS(=O)(=O)Nc1ccc(OCC(=O)NCCCNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H21Cl2N3O4S/c1-28(25,26)23-13-3-6-15(7-4-13)27-12-18(24)22-10-2-9-21-14-5-8-16(19)17(20)11-14/h3-8,11,21,23H,2,9-10,12H2,1H3,(H,22,24)
InChIKeyMKWNWKZQPHCTJB-UHFFFAOYSA-N
MW446.36 g/mol
LogP3.36
Rot. Bonds10

About N-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide

N-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide (PubChem CID 46227039) has the molecular formula C18H21Cl2N3O4S and a molecular weight of 446.36 g/mol. Its IUPAC name is N-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide
PubChem CID46227039
Molecular FormulaC18H21Cl2N3O4S
Molecular Weight446.36 g/mol
Exact Mass445.06
IUPAC NameN-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide
SMILESCS(=O)(=O)Nc1ccc(OCC(=O)NCCCNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H21Cl2N3O4S/c1-28(25,26)23-13-3-6-15(7-4-13)27-12-18(24)22-10-2-9-21-14-5-8-16(19)17(20)11-14/h3-8,11,21,23H,2,9-10,12H2,1H3,(H,22,24)
InChIKeyMKWNWKZQPHCTJB-UHFFFAOYSA-N
XLogP3.36
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.36
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-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide?
The IUPAC name of N-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide (CID 46227039) is N-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide.
What is the SMILES notation for N-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide?
The canonical SMILES for N-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide is CS(=O)(=O)Nc1ccc(OCC(=O)NCCCNc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide?
The InChIKey is MKWNWKZQPHCTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O4S/c1-28(25,26)23-13-3-6-15(7-4-13)27-12-18(24)22-10-2-9-21-14-5-8-16(19)17(20)11-14/h3-8,11,21,23H,2,9-10,12H2,1H3,(H,22,24).
What are the key properties of N-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide?
N-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide has a molecular weight of 446.36 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichloroanilino)propyl]-2-[4-(methanesulfonamido)phenoxy]acetamide is sourced from PubChem (CID 46227039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).