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

C22H28FN4O4S+ — CID 23647694

IUPAC[(2S,3S)-3-[4-(benzenesulfonamido)phenyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(NS(=O)(=O)c2ccccc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H27FN4O4S/c1-26(2)21(28)19(20(24)22(29)27-13-12-16(23)14-27)15-8-10-17(11-9-15)25-32(30,31)18-6-4-3-5-7-18/h3-11,16,19-20,25H,12-14,24H2,1-2H3/p+1/t16-,19-,20-/m0/s1
InChIKeyIKCRSTMIEXRFQJ-VDGAXYAQSA-O
MW463.56 g/mol
LogP0.84
Rot. Bonds7

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

[(2S,3S)-3-[4-(benzenesulfonamido)phenyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 23647694) has the molecular formula C22H28FN4O4S+ and a molecular weight of 463.56 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(benzenesulfonamido)phenyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(benzenesulfonamido)phenyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
PubChem CID23647694
Molecular FormulaC22H28FN4O4S+
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name[(2S,3S)-3-[4-(benzenesulfonamido)phenyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(NS(=O)(=O)c2ccccc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H27FN4O4S/c1-26(2)21(28)19(20(24)22(29)27-13-12-16(23)14-27)15-8-10-17(11-9-15)25-32(30,31)18-6-4-3-5-7-18/h3-11,16,19-20,25H,12-14,24H2,1-2H3/p+1/t16-,19-,20-/m0/s1
InChIKeyIKCRSTMIEXRFQJ-VDGAXYAQSA-O
XLogP0.84
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S,3S)-3-[4-(benzenesulfonamido)phenyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium with MolForge

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Related Compounds

Phenylalanine derived inhibitor, 8
CID 23647696
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-[4-(N-methylacetamido)phenyl]-3-oxopropan-2-aminium
CID 23647708
Cyclohexylalanine derived inhibitor, 16
CID 23647713
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methanesulfonamidophenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895823
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methanesulfonamidophenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895832
2-[[4-(2-Oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-phenylpropanamide
CID 2973406
N-[4-(1-Amino-2-oxo-2-pyrrolidin-1-yl-ethyl)-cyclohexyl]-4-(2,2,2-trifluoro-ethanesulfonylamino)-benzenesulfonamide
CID 44360787
N-(4-methylphenyl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 1008120
N-(2-methylphenyl)-4-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 2971985
1-(2-fluorophenyl)sulfonyl-N-(4-propan-2-ylphenyl)pyrrolidine-2-carboxamide
CID 4020789
4-(5-oxopyrrolidin-3-yl)-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 5298282
N-(4-(N-(1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl)sulfamoyl)phenyl)acetamide
CID 16822411

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-(benzenesulfonamido)phenyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(benzenesulfonamido)phenyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (CID 23647694) is [(2S,3S)-3-[4-(benzenesulfonamido)phenyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-(benzenesulfonamido)phenyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(benzenesulfonamido)phenyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is CN(C)C(=O)[C@@H](c1ccc(NS(=O)(=O)c2ccccc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[4-(benzenesulfonamido)phenyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is IKCRSTMIEXRFQJ-VDGAXYAQSA-O. The full InChI is InChI=1S/C22H27FN4O4S/c1-26(2)21(28)19(20(24)22(29)27-13-12-16(23)14-27)15-8-10-17(11-9-15)25-32(30,31)18-6-4-3-5-7-18/h3-11,16,19-20,25H,12-14,24H2,1-2H3/p+1/t16-,19-,20-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(benzenesulfonamido)phenyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-3-[4-(benzenesulfonamido)phenyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 463.56 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-(benzenesulfonamido)phenyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 23647694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).