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

C21H27FN3O3S+ — CID 91895823

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H26FN3O3S/c1-14(20(23)21(26)25-11-10-18(22)13-25)15-6-8-16(9-7-15)17-4-3-5-19(12-17)24-29(2,27)28/h3-9,12,14,18,20,24H,10-11,13,23H2,1-2H3/p+1/t14-,18-,20-/m0/s1
InChIKeyDEBKZXMRQCNZLE-DCPHZVHLSA-O
MW420.53 g/mol
LogP2.01
Rot. Bonds6

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

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-oxobutan-2-yl]azanium (PubChem CID 91895823) has the molecular formula C21H27FN3O3S+ and a molecular weight of 420.53 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-oxobutan-2-yl]azanium
PubChem CID91895823
Molecular FormulaC21H27FN3O3S+
Molecular Weight420.53 g/mol
Exact Mass420.18
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H26FN3O3S/c1-14(20(23)21(26)25-11-10-18(22)13-25)15-6-8-16(9-7-15)17-4-3-5-19(12-17)24-29(2,27)28/h3-9,12,14,18,20,24H,10-11,13,23H2,1-2H3/p+1/t14-,18-,20-/m0/s1
InChIKeyDEBKZXMRQCNZLE-DCPHZVHLSA-O
XLogP2.01
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-oxobutan-2-yl]azanium (CID 91895823) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-oxobutan-2-yl]azanium?
The InChIKey is DEBKZXMRQCNZLE-DCPHZVHLSA-O. The full InChI is InChI=1S/C21H26FN3O3S/c1-14(20(23)21(26)25-11-10-18(22)13-25)15-6-8-16(9-7-15)17-4-3-5-19(12-17)24-29(2,27)28/h3-9,12,14,18,20,24H,10-11,13,23H2,1-2H3/p+1/t14-,18-,20-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-oxobutan-2-yl]azanium has a molecular weight of 420.53 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).