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

C21H25ClFN3O3S — CID 45270800

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-chlorobenzenesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1F
InChIInChI=1S/C21H25ClFN3O3S/c22-16-7-9-19(10-8-16)30(28,29)25-14-18-5-3-11-26(18)21(27)13-17(24)12-15-4-1-2-6-20(15)23/h1-2,4,6-10,17-18,25H,3,5,11-14,24H2/t17-,18+/m1/s1
InChIKeyGBQKQFITFGPSEB-MSOLQXFVSA-N
MW453.97 g/mol
LogP2.71
Rot. Bonds8

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

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-chlorobenzenesulfonamide (PubChem CID 45270800) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-chlorobenzenesulfonamide
PubChem CID45270800
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-chlorobenzenesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1F
InChIInChI=1S/C21H25ClFN3O3S/c22-16-7-9-19(10-8-16)30(28,29)25-14-18-5-3-11-26(18)21(27)13-17(24)12-15-4-1-2-6-20(15)23/h1-2,4,6-10,17-18,25H,3,5,11-14,24H2/t17-,18+/m1/s1
InChIKeyGBQKQFITFGPSEB-MSOLQXFVSA-N
XLogP2.71
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-4-methylpentanamide
CID 71455080
(2R)-2-[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]-4-methylpentanamide
CID 71456880
2-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}-N-(2-phenylethyl)acetamide
CID 2243237
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 3684814
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11069884
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)benzenesulfonamide
CID 11362130
6-Benzyl-4-(4-chlorobenzenesulfonyl)-1,4-diazepan-2,5-dione
CID 44439950
6-(2-Fluorobenzyl)-4-(4-chlorophenylsulfonyl)-1,4-diazepane-2,5-dione
CID 44439959
4-chloro-N-[(4-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444049
4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(3-phenylpropyl)benzenesulfonamide
CID 44444087
N-(((S)-1-((R)-3-amino-4-(3-chlorophenyl)butanoyl)pyrrolidin-2-yl)methyl)benzenesulfonamide
CID 45268233
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2,5-dichlorobenzenesulfonamide
CID 45269122

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-chlorobenzenesulfonamide (CID 45270800) is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-chlorobenzenesulfonamide is N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1F.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-chlorobenzenesulfonamide?
The InChIKey is GBQKQFITFGPSEB-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H25ClFN3O3S/c22-16-7-9-19(10-8-16)30(28,29)25-14-18-5-3-11-26(18)21(27)13-17(24)12-15-4-1-2-6-20(15)23/h1-2,4,6-10,17-18,25H,3,5,11-14,24H2/t17-,18+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-chlorobenzenesulfonamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-chlorobenzenesulfonamide has a molecular weight of 453.97 g/mol, XLogP of 2.71, 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]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 45270800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).