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

C18H20FN3O3S — CID 162645766

IUPACN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCC[C@H](N)COc1ccc(C#N)c(F)c1
InChIInChI=1S/C18H20FN3O3S/c1-13-4-2-3-5-18(13)26(23,24)22-9-8-15(21)12-25-16-7-6-14(11-20)17(19)10-16/h2-7,10,15,22H,8-9,12,21H2,1H3/t15-/m0/s1
InChIKeyPMCONDYFYURBRN-HNNXBMFYSA-N
MW377.44 g/mol
LogP2.08
Rot. Bonds8

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

N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methylbenzenesulfonamide (PubChem CID 162645766) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methylbenzenesulfonamide
PubChem CID162645766
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCC[C@H](N)COc1ccc(C#N)c(F)c1
InChIInChI=1S/C18H20FN3O3S/c1-13-4-2-3-5-18(13)26(23,24)22-9-8-15(21)12-25-16-7-6-14(11-20)17(19)10-16/h2-7,10,15,22H,8-9,12,21H2,1H3/t15-/m0/s1
InChIKeyPMCONDYFYURBRN-HNNXBMFYSA-N
XLogP2.08
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.08
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-methylbenzenesulfonamide?
The IUPAC name of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methylbenzenesulfonamide (CID 162645766) is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)NCC[C@H](N)COc1ccc(C#N)c(F)c1.
What is the InChIKey of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methylbenzenesulfonamide?
The InChIKey is PMCONDYFYURBRN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-13-4-2-3-5-18(13)26(23,24)22-9-8-15(21)12-25-16-7-6-14(11-20)17(19)10-16/h2-7,10,15,22H,8-9,12,21H2,1H3/t15-/m0/s1.
What are the key properties of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methylbenzenesulfonamide?
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methylbenzenesulfonamide has a molecular weight of 377.44 g/mol, XLogP of 2.08, 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-methylbenzenesulfonamide is sourced from PubChem (CID 162645766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).