N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide

C18H17F4N3O3S — CID 162673599

IUPACN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccccc2C(F)(F)F)cc1F
InChIInChI=1S/C18H17F4N3O3S/c19-16-9-14(6-5-12(16)10-23)28-11-13(24)7-8-25-29(26,27)17-4-2-1-3-15(17)18(20,21)22/h1-6,9,13,25H,7-8,11,24H2/t13-/m0/s1
InChIKeyILDUBOLZSBGTOQ-ZDUSSCGKSA-N
MW431.41 g/mol
LogP2.79
Rot. Bonds8

About N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide

N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 162673599) has the molecular formula C18H17F4N3O3S and a molecular weight of 431.41 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID162673599
Molecular FormulaC18H17F4N3O3S
Molecular Weight431.41 g/mol
Exact Mass431.09
IUPAC NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccccc2C(F)(F)F)cc1F
InChIInChI=1S/C18H17F4N3O3S/c19-16-9-14(6-5-12(16)10-23)28-11-13(24)7-8-25-29(26,27)17-4-2-1-3-15(17)18(20,21)22/h1-6,9,13,25H,7-8,11,24H2/t13-/m0/s1
InChIKeyILDUBOLZSBGTOQ-ZDUSSCGKSA-N
XLogP2.79
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4,6-Trimethyl-N-(2,2,2-trifluoro-1-phenoxymethylethyl)-benzenesulfonamide
CID 25168896
2-cyano-N-methyl-N-(2-phenoxyethyl)benzenesulfonamide
CID 8320218
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methylbenzenesulfonamide
CID 162645766
N-[(3R)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide
CID 162649024
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide
CID 162651429
N-[3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide
CID 162652229
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide
CID 162653553
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
CID 162654253
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide
CID 162662041
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-(trifluoromethyl)benzenesulfonamide
CID 162669921
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide
CID 162675387
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 162676724

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide (CID 162673599) is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide is N#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccccc2C(F)(F)F)cc1F.
What is the InChIKey of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ILDUBOLZSBGTOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17F4N3O3S/c19-16-9-14(6-5-12(16)10-23)28-11-13(24)7-8-25-29(26,27)17-4-2-1-3-15(17)18(20,21)22/h1-6,9,13,25H,7-8,11,24H2/t13-/m0/s1.
What are the key properties of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 431.41 g/mol, XLogP of 2.79, 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-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162673599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).