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

C17H16Cl2FN3O3S — CID 162653553

IUPACN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide
SMILESN#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)cc1F
InChIInChI=1S/C17H16Cl2FN3O3S/c18-12-2-4-17(15(19)7-12)27(24,25)23-6-5-13(22)10-26-14-3-1-11(9-21)16(20)8-14/h1-4,7-8,13,23H,5-6,10,22H2/t13-/m0/s1
InChIKeyZOWCHVWMBDVTOS-ZDUSSCGKSA-N
MW432.30 g/mol
LogP3.08
Rot. Bonds8

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

N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide (PubChem CID 162653553) has the molecular formula C17H16Cl2FN3O3S and a molecular weight of 432.30 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide
PubChem CID162653553
Molecular FormulaC17H16Cl2FN3O3S
Molecular Weight432.30 g/mol
Exact Mass431.03
IUPAC NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide
SMILESN#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)cc1F
InChIInChI=1S/C17H16Cl2FN3O3S/c18-12-2-4-17(15(19)7-12)27(24,25)23-6-5-13(22)10-26-14-3-1-11(9-21)16(20)8-14/h1-4,7-8,13,23H,5-6,10,22H2/t13-/m0/s1
InChIKeyZOWCHVWMBDVTOS-ZDUSSCGKSA-N
XLogP3.08
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide?
The IUPAC name of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide (CID 162653553) is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide?
The canonical SMILES for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide is N#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)cc1F.
What is the InChIKey of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide?
The InChIKey is ZOWCHVWMBDVTOS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16Cl2FN3O3S/c18-12-2-4-17(15(19)7-12)27(24,25)23-6-5-13(22)10-26-14-3-1-11(9-21)16(20)8-14/h1-4,7-8,13,23H,5-6,10,22H2/t13-/m0/s1.
What are the key properties of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide?
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide has a molecular weight of 432.30 g/mol, XLogP of 3.08, 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-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 162653553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).