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

C18H26ClN3O3S — CID 45269123

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cccc(Cl)c1
InChIInChI=1S/C18H26ClN3O3S/c19-14-4-1-3-13(9-14)10-15(20)11-18(23)22-8-2-5-16(22)12-21-26(24,25)17-6-7-17/h1,3-4,9,15-17,21H,2,5-8,10-12,20H2/t15-,16+/m1/s1
InChIKeyZPJHBCJUXSPRTD-CVEARBPZSA-N
MW399.94 g/mol
LogP1.67
Rot. Bonds8

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

N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide (PubChem CID 45269123) has the molecular formula C18H26ClN3O3S and a molecular weight of 399.94 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide
PubChem CID45269123
Molecular FormulaC18H26ClN3O3S
Molecular Weight399.94 g/mol
Exact Mass399.14
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cccc(Cl)c1
InChIInChI=1S/C18H26ClN3O3S/c19-14-4-1-3-13(9-14)10-15(20)11-18(23)22-8-2-5-16(22)12-21-26(24,25)17-6-7-17/h1,3-4,9,15-17,21H,2,5-8,10-12,20H2/t15-,16+/m1/s1
InChIKeyZPJHBCJUXSPRTD-CVEARBPZSA-N
XLogP1.67
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 51.67
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]cyclopropanesulfonamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide (CID 45269123) is N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide is N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cccc(Cl)c1.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide?
The InChIKey is ZPJHBCJUXSPRTD-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26ClN3O3S/c19-14-4-1-3-13(9-14)10-15(20)11-18(23)22-8-2-5-16(22)12-21-26(24,25)17-6-7-17/h1,3-4,9,15-17,21H,2,5-8,10-12,20H2/t15-,16+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide?
N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide has a molecular weight of 399.94 g/mol, XLogP of 1.67, 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]cyclopropanesulfonamide is sourced from PubChem (CID 45269123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).