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

C21H26ClN3O3S — CID 45268233

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccccc1)Cc1cccc(Cl)c1
InChIInChI=1S/C21H26ClN3O3S/c22-17-7-4-6-16(12-17)13-18(23)14-21(26)25-11-5-8-19(25)15-24-29(27,28)20-9-2-1-3-10-20/h1-4,6-7,9-10,12,18-19,24H,5,8,11,13-15,23H2/t18-,19+/m1/s1
InChIKeyCIYSGOBBUFBQIH-MOPGFXCFSA-N
MW435.98 g/mol
LogP2.57
Rot. Bonds8

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

N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide (PubChem CID 45268233) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide
PubChem CID45268233
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccccc1)Cc1cccc(Cl)c1
InChIInChI=1S/C21H26ClN3O3S/c22-17-7-4-6-16(12-17)13-18(23)14-21(26)25-11-5-8-19(25)15-24-29(27,28)20-9-2-1-3-10-20/h1-4,6-7,9-10,12,18-19,24H,5,8,11,13-15,23H2/t18-,19+/m1/s1
InChIKeyCIYSGOBBUFBQIH-MOPGFXCFSA-N
XLogP2.57
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.57
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-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide (CID 45268233) is N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide is N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccccc1)Cc1cccc(Cl)c1.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide?
The InChIKey is CIYSGOBBUFBQIH-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c22-17-7-4-6-16(12-17)13-18(23)14-21(26)25-11-5-8-19(25)15-24-29(27,28)20-9-2-1-3-10-20/h1-4,6-7,9-10,12,18-19,24H,5,8,11,13-15,23H2/t18-,19+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide?
N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide has a molecular weight of 435.98 g/mol, XLogP of 2.57, 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-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 45268233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).