N-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide

C17H21ClFN5O4S — CID 23645717

IUPACN-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide
SMILESC[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@@H](F)C1
InChIInChI=1S/C17H21ClFN5O4S/c1-9(14(20)17(25)24-6-5-10(19)8-24)16-21-15(22-28-16)12-4-3-11(7-13(12)18)23-29(2,26)27/h3-4,7,9-10,14,23H,5-6,8,20H2,1-2H3/t9-,10+,14-/m0/s1
InChIKeyMDVHQIPDBSXOAI-RBZYPMLTSA-N
MW445.90 g/mol
LogP1.76
Rot. Bonds6

About N-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide

N-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide (PubChem CID 23645717) has the molecular formula C17H21ClFN5O4S and a molecular weight of 445.90 g/mol. Its IUPAC name is N-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide
PubChem CID23645717
Molecular FormulaC17H21ClFN5O4S
Molecular Weight445.90 g/mol
Exact Mass445.10
IUPAC NameN-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide
SMILESC[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@@H](F)C1
InChIInChI=1S/C17H21ClFN5O4S/c1-9(14(20)17(25)24-6-5-10(19)8-24)16-21-15(22-28-16)12-4-3-11(7-13(12)18)23-29(2,26)27/h3-4,7,9-10,14,23H,5-6,8,20H2,1-2H3/t9-,10+,14-/m0/s1
InChIKeyMDVHQIPDBSXOAI-RBZYPMLTSA-N
XLogP1.76
TPSA131.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide 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-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide (CID 23645717) is N-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide is C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@@H](F)C1.
What is the InChIKey of N-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide?
The InChIKey is MDVHQIPDBSXOAI-RBZYPMLTSA-N. The full InChI is InChI=1S/C17H21ClFN5O4S/c1-9(14(20)17(25)24-6-5-10(19)8-24)16-21-15(22-28-16)12-4-3-11(7-13(12)18)23-29(2,26)27/h3-4,7,9-10,14,23H,5-6,8,20H2,1-2H3/t9-,10+,14-/m0/s1.
What are the key properties of N-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide?
N-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide has a molecular weight of 445.90 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 23645717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).