N-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide

C18H19Cl2N3O3S — CID 162654325

IUPACN-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide
SMILESCc1ccc(C#N)cc1OC[C@@H](N)CCNS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2N3O3S/c1-12-2-3-13(10-21)8-17(12)26-11-15(22)6-7-23-27(24,25)18-5-4-14(19)9-16(18)20/h2-5,8-9,15,23H,6-7,11,22H2,1H3/t15-/m0/s1
InChIKeyDKZBBFJSSCVJCG-HNNXBMFYSA-N
MW428.34 g/mol
LogP3.25
Rot. Bonds8

About N-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide

N-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide (PubChem CID 162654325) has the molecular formula C18H19Cl2N3O3S and a molecular weight of 428.34 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide
PubChem CID162654325
Molecular FormulaC18H19Cl2N3O3S
Molecular Weight428.34 g/mol
Exact Mass427.05
IUPAC NameN-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide
SMILESCc1ccc(C#N)cc1OC[C@@H](N)CCNS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2N3O3S/c1-12-2-3-13(10-21)8-17(12)26-11-15(22)6-7-23-27(24,25)18-5-4-14(19)9-16(18)20/h2-5,8-9,15,23H,6-7,11,22H2,1H3/t15-/m0/s1
InChIKeyDKZBBFJSSCVJCG-HNNXBMFYSA-N
XLogP3.25
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide?
The IUPAC name of N-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide (CID 162654325) is N-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide?
The canonical SMILES for N-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide is Cc1ccc(C#N)cc1OC[C@@H](N)CCNS(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide?
The InChIKey is DKZBBFJSSCVJCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3S/c1-12-2-3-13(10-21)8-17(12)26-11-15(22)6-7-23-27(24,25)18-5-4-14(19)9-16(18)20/h2-5,8-9,15,23H,6-7,11,22H2,1H3/t15-/m0/s1.
What are the key properties of N-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide?
N-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide has a molecular weight of 428.34 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-amino-4-(5-cyano-2-methylphenoxy)butyl]-2,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 162654325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).