N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide

C21H24Cl2FN3O3S — CID 45269122

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1cc(Cl)ccc1Cl)Cc1ccccc1F
InChIInChI=1S/C21H24Cl2FN3O3S/c22-15-7-8-18(23)20(11-15)31(29,30)26-13-17-5-3-9-27(17)21(28)12-16(25)10-14-4-1-2-6-19(14)24/h1-2,4,6-8,11,16-17,26H,3,5,9-10,12-13,25H2/t16-,17+/m1/s1
InChIKeyGUKXSTARZIHVLU-SJORKVTESA-N
MW488.41 g/mol
LogP3.36
Rot. Bonds8

About N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide (PubChem CID 45269122) has the molecular formula C21H24Cl2FN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide
PubChem CID45269122
Molecular FormulaC21H24Cl2FN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.09
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1cc(Cl)ccc1Cl)Cc1ccccc1F
InChIInChI=1S/C21H24Cl2FN3O3S/c22-15-7-8-18(23)20(11-15)31(29,30)26-13-17-5-3-9-27(17)21(28)12-16(25)10-14-4-1-2-6-19(14)24/h1-2,4,6-8,11,16-17,26H,3,5,9-10,12-13,25H2/t16-,17+/m1/s1
InChIKeyGUKXSTARZIHVLU-SJORKVTESA-N
XLogP3.36
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide
CID 71168416
(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 44561118
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide
CID 45269961
(3R)-3-amino-4-(2-fluorophenyl)-1-[2-[[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 59651765
(3R)-3-amino-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 59841222
tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 69255660
(3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 67568586
N-[(2S,9S)-9-amino-10-(2-fluorophenyl)-2-methyl-7-methylidenedecyl]-2,5-dichlorobenzenesulfonamide
CID 89334738
N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
CID 59651803
(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 59650676
2,5-dichloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 4858598

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide (CID 45269122) is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide is N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1cc(Cl)ccc1Cl)Cc1ccccc1F.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide?
The InChIKey is GUKXSTARZIHVLU-SJORKVTESA-N. The full InChI is InChI=1S/C21H24Cl2FN3O3S/c22-15-7-8-18(23)20(11-15)31(29,30)26-13-17-5-3-9-27(17)21(28)12-16(25)10-14-4-1-2-6-19(14)24/h1-2,4,6-8,11,16-17,26H,3,5,9-10,12-13,25H2/t16-,17+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide has a molecular weight of 488.41 g/mol, XLogP of 3.36, 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]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 45269122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).