N-[(3S)-3-amino-4-(2-chloro-5-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide

C17H16Cl3N3O3S — CID 162644083

IUPACN-[(3S)-3-amino-4-(2-chloro-5-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide
SMILESN#Cc1ccc(Cl)c(OC[C@@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H16Cl3N3O3S/c18-12-2-4-17(15(20)8-12)27(24,25)23-6-5-13(22)10-26-16-7-11(9-21)1-3-14(16)19/h1-4,7-8,13,23H,5-6,10,22H2/t13-/m0/s1
InChIKeyNIPFFUIZKMPZRZ-ZDUSSCGKSA-N
MW448.76 g/mol
LogP3.59
Rot. Bonds8

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

N-[(3S)-3-amino-4-(2-chloro-5-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide (PubChem CID 162644083) has the molecular formula C17H16Cl3N3O3S and a molecular weight of 448.76 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-(2-chloro-5-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-4-(2-chloro-5-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide
PubChem CID162644083
Molecular FormulaC17H16Cl3N3O3S
Molecular Weight448.76 g/mol
Exact Mass447.00
IUPAC NameN-[(3S)-3-amino-4-(2-chloro-5-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide
SMILESN#Cc1ccc(Cl)c(OC[C@@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H16Cl3N3O3S/c18-12-2-4-17(15(20)8-12)27(24,25)23-6-5-13(22)10-26-16-7-11(9-21)1-3-14(16)19/h1-4,7-8,13,23H,5-6,10,22H2/t13-/m0/s1
InChIKeyNIPFFUIZKMPZRZ-ZDUSSCGKSA-N
XLogP3.59
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.76
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-3-amino-4-(2-chloro-5-cyanophenoxy)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-(2-chloro-5-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide?
The IUPAC name of N-[(3S)-3-amino-4-(2-chloro-5-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide (CID 162644083) is N-[(3S)-3-amino-4-(2-chloro-5-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-amino-4-(2-chloro-5-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide?
The canonical SMILES for N-[(3S)-3-amino-4-(2-chloro-5-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide is N#Cc1ccc(Cl)c(OC[C@@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[(3S)-3-amino-4-(2-chloro-5-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide?
The InChIKey is NIPFFUIZKMPZRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16Cl3N3O3S/c18-12-2-4-17(15(20)8-12)27(24,25)23-6-5-13(22)10-26-16-7-11(9-21)1-3-14(16)19/h1-4,7-8,13,23H,5-6,10,22H2/t13-/m0/s1.
What are the key properties of N-[(3S)-3-amino-4-(2-chloro-5-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide?
N-[(3S)-3-amino-4-(2-chloro-5-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide has a molecular weight of 448.76 g/mol, XLogP of 3.59, 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-(2-chloro-5-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 162644083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).