N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide

C21H26FN3O3S — CID 11362130

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccccc1)Cc1ccccc1F
InChIInChI=1S/C21H26FN3O3S/c22-20-11-5-4-7-16(20)13-17(23)14-21(26)25-12-6-8-18(25)15-24-29(27,28)19-9-2-1-3-10-19/h1-5,7,9-11,17-18,24H,6,8,12-15,23H2/t17-,18+/m1/s1
InChIKeyJKNMLQBDAFABJN-MSOLQXFVSA-N
MW419.52 g/mol
LogP2.06
Rot. Bonds8

About N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide (PubChem CID 11362130) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide
PubChem CID11362130
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccccc1)Cc1ccccc1F
InChIInChI=1S/C21H26FN3O3S/c22-20-11-5-4-7-16(20)13-17(23)14-21(26)25-12-6-8-18(25)15-24-29(27,28)19-9-2-1-3-10-19/h1-5,7,9-11,17-18,24H,6,8,12-15,23H2/t17-,18+/m1/s1
InChIKeyJKNMLQBDAFABJN-MSOLQXFVSA-N
XLogP2.06
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide (CID 11362130) is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide is N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccccc1)Cc1ccccc1F.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide?
The InChIKey is JKNMLQBDAFABJN-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c22-20-11-5-4-7-16(20)13-17(23)14-21(26)25-12-6-8-18(25)15-24-29(27,28)19-9-2-1-3-10-19/h1-5,7,9-11,17-18,24H,6,8,12-15,23H2/t17-,18+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide has a molecular weight of 419.52 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 11362130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).