N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide

C18H17FN4O3S — CID 162662041

IUPACN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCC[C@H](N)COc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C18H17FN4O3S/c19-18-9-16(4-3-14(18)11-21)26-12-15(22)7-8-23-27(24,25)17-5-1-13(10-20)2-6-17/h1-6,9,15,23H,7-8,12,22H2/t15-/m0/s1
InChIKeySUZGYJGSFSLUKK-HNNXBMFYSA-N
MW388.42 g/mol
LogP1.64
Rot. Bonds8

About N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide

N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide (PubChem CID 162662041) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide
PubChem CID162662041
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCC[C@H](N)COc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C18H17FN4O3S/c19-18-9-16(4-3-14(18)11-21)26-12-15(22)7-8-23-27(24,25)17-5-1-13(10-20)2-6-17/h1-6,9,15,23H,7-8,12,22H2/t15-/m0/s1
InChIKeySUZGYJGSFSLUKK-HNNXBMFYSA-N
XLogP1.64
TPSA129.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-amino-4-(4-cyanophenoxy)butyl]-2,4-dichlorobenzenesulfonamide
CID 162669231
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]-2-(trifluoromethyl)benzenesulfonamide
CID 162673599
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
3-cyano-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide
CID 8320968

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide?
The IUPAC name of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide (CID 162662041) is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide?
The canonical SMILES for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCC[C@H](N)COc2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide?
The InChIKey is SUZGYJGSFSLUKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c19-18-9-16(4-3-14(18)11-21)26-12-15(22)7-8-23-27(24,25)17-5-1-13(10-20)2-6-17/h1-6,9,15,23H,7-8,12,22H2/t15-/m0/s1.
What are the key properties of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide?
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide has a molecular weight of 388.42 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide is sourced from PubChem (CID 162662041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).