N-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide

C18H21Cl2N3O3S — CID 46227092

IUPACN-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide
SMILESCS(=O)(=O)Nc1ccc(CCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H21Cl2N3O3S/c1-27(25,26)23-14-5-2-13(3-6-14)4-9-18(24)22-11-10-21-15-7-8-16(19)17(20)12-15/h2-3,5-8,12,21,23H,4,9-11H2,1H3,(H,22,24)
InChIKeyQPFWHHDALKWIKE-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.53
Rot. Bonds9

About N-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide

N-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide (PubChem CID 46227092) has the molecular formula C18H21Cl2N3O3S and a molecular weight of 430.36 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide
PubChem CID46227092
Molecular FormulaC18H21Cl2N3O3S
Molecular Weight430.36 g/mol
Exact Mass429.07
IUPAC NameN-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide
SMILESCS(=O)(=O)Nc1ccc(CCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H21Cl2N3O3S/c1-27(25,26)23-14-5-2-13(3-6-14)4-9-18(24)22-11-10-21-15-7-8-16(19)17(20)12-15/h2-3,5-8,12,21,23H,4,9-11H2,1H3,(H,22,24)
InChIKeyQPFWHHDALKWIKE-UHFFFAOYSA-N
XLogP3.53
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.53
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-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide (CID 46227092) is N-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide is CS(=O)(=O)Nc1ccc(CCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is QPFWHHDALKWIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3S/c1-27(25,26)23-14-5-2-13(3-6-14)4-9-18(24)22-11-10-21-15-7-8-16(19)17(20)12-15/h2-3,5-8,12,21,23H,4,9-11H2,1H3,(H,22,24).
What are the key properties of N-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide?
N-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 430.36 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichloroanilino)ethyl]-3-[4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 46227092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).