[(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

C17H22ClFN5O4S+ — CID 91895852

IUPAC[(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])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/p+1/t9-,10-,14-/m0/s1
InChIKeyMDVHQIPDBSXOAI-BHDSKKPTSA-O
MW446.91 g/mol
LogP1.05
Rot. Bonds6

About [(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

[(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895852) has the molecular formula C17H22ClFN5O4S+ and a molecular weight of 446.91 g/mol. Its IUPAC name is [(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895852
Molecular FormulaC17H22ClFN5O4S+
Molecular Weight446.91 g/mol
Exact Mass446.11
IUPAC Name[(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])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/p+1/t9-,10-,14-/m0/s1
InChIKeyMDVHQIPDBSXOAI-BHDSKKPTSA-O
XLogP1.05
TPSA133.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895852) is [(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is MDVHQIPDBSXOAI-BHDSKKPTSA-O. 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/p+1/t9-,10-,14-/m0/s1.
What are the key properties of [(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 446.91 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[3-[2-chloro-4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).