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

C21H25F2N3O3S — CID 45273390

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzenesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1cccc(F)c1)Cc1ccccc1F
InChIInChI=1S/C21H25F2N3O3S/c22-16-6-3-8-19(12-16)30(28,29)25-14-18-7-4-10-26(18)21(27)13-17(24)11-15-5-1-2-9-20(15)23/h1-3,5-6,8-9,12,17-18,25H,4,7,10-11,13-14,24H2/t17-,18+/m1/s1
InChIKeyONEPGPXDRVOIQT-MSOLQXFVSA-N
MW437.51 g/mol
LogP2.19
Rot. Bonds8

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

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzenesulfonamide (PubChem CID 45273390) has the molecular formula C21H25F2N3O3S and a molecular weight of 437.51 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzenesulfonamide
PubChem CID45273390
Molecular FormulaC21H25F2N3O3S
Molecular Weight437.51 g/mol
Exact Mass437.16
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzenesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1cccc(F)c1)Cc1ccccc1F
InChIInChI=1S/C21H25F2N3O3S/c22-16-6-3-8-19(12-16)30(28,29)25-14-18-7-4-10-26(18)21(27)13-17(24)11-15-5-1-2-9-20(15)23/h1-3,5-6,8-9,12,17-18,25H,4,7,10-11,13-14,24H2/t17-,18+/m1/s1
InChIKeyONEPGPXDRVOIQT-MSOLQXFVSA-N
XLogP2.19
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 52.19
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]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzenesulfonamide (CID 45273390) is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzenesulfonamide is N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1cccc(F)c1)Cc1ccccc1F.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzenesulfonamide?
The InChIKey is ONEPGPXDRVOIQT-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H25F2N3O3S/c22-16-6-3-8-19(12-16)30(28,29)25-14-18-7-4-10-26(18)21(27)13-17(24)11-15-5-1-2-9-20(15)23/h1-3,5-6,8-9,12,17-18,25H,4,7,10-11,13-14,24H2/t17-,18+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzenesulfonamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzenesulfonamide has a molecular weight of 437.51 g/mol, XLogP of 2.19, 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]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 45273390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).