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

C23H28ClN3O4S — CID 42608447

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1
InChIKeyQRGBOABBMKYMLG-UXHICEINSA-N
MW478.01 g/mol
LogP2.42
Rot. Bonds8

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

N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide (PubChem CID 42608447) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
PubChem CID42608447
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1
InChIKeyQRGBOABBMKYMLG-UXHICEINSA-N
XLogP2.42
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-(3-chlorophenyl)-1-[(2R)-2-ethylpyrrolidin-1-yl]butan-1-one
CID 143059775
prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 70335494
N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
CID 95271489
(2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide
CID 143059667
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-fluorobenzamide;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzamide;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 158156110
tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123621538
3-amino-N-[[1-(3-methylsulfonylbenzoyl)piperidin-2-yl]methyl]propanamide
CID 120580317
N-[(3-aminocyclobutyl)methyl]-3-methylsulfonylbenzamide
CID 66006871
tert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
CID 162188174
N-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide
CID 71168434
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide
CID 45269961
3-chloro-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 16829934

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide (CID 42608447) is N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cccc(Cl)c2)c1.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide?
The InChIKey is QRGBOABBMKYMLG-UXHICEINSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide?
N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide has a molecular weight of 478.01 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-methylsulfonylbenzamide is sourced from PubChem (CID 42608447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).