[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium

C23H29FN3O4S+ — CID 91895786

IUPAC[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C23H28FN3O4S/c1-26(2)22(28)20(21(25)23(29)27-12-11-18(24)14-27)16-9-7-15(8-10-16)17-5-4-6-19(13-17)32(3,30)31/h4-10,13,18,20-21H,11-12,14,25H2,1-3H3/p+1/t18-,20-,21-/m0/s1
InChIKeyPMAFVWONXLLPOZ-JBACZVJFSA-O
MW462.57 g/mol
LogP1.11
Rot. Bonds6

About [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium

[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895786) has the molecular formula C23H29FN3O4S+ and a molecular weight of 462.57 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium
PubChem CID91895786
Molecular FormulaC23H29FN3O4S+
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C23H28FN3O4S/c1-26(2)22(28)20(21(25)23(29)27-12-11-18(24)14-27)16-9-7-15(8-10-16)17-5-4-6-19(13-17)32(3,30)31/h4-10,13,18,20-21H,11-12,14,25H2,1-3H3/p+1/t18-,20-,21-/m0/s1
InChIKeyPMAFVWONXLLPOZ-JBACZVJFSA-O
XLogP1.11
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium 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 [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium (CID 91895786) is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium is CN(C)C(=O)[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is PMAFVWONXLLPOZ-JBACZVJFSA-O. The full InChI is InChI=1S/C23H28FN3O4S/c1-26(2)22(28)20(21(25)23(29)27-12-11-18(24)14-27)16-9-7-15(8-10-16)17-5-4-6-19(13-17)32(3,30)31/h4-10,13,18,20-21H,11-12,14,25H2,1-3H3/p+1/t18-,20-,21-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 462.57 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methylsulfonylphenyl)phenyl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).