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

C23H28ClN3O4S — CID 45269971

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cccc(Cl)c1
InChIInChI=1S/C23H28ClN3O4S/c1-32(30,31)21-10-3-2-9-20(21)23(29)26-15-19-8-5-11-27(19)22(28)14-18(25)13-16-6-4-7-17(24)12-16/h2-4,6-7,9-10,12,18-19H,5,8,11,13-15,25H2,1H3,(H,26,29)/t18-,19+/m1/s1
InChIKeyBVXFRYOYMGWVSD-MOPGFXCFSA-N
MW478.01 g/mol
LogP2.42
Rot. Bonds8

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

N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide (PubChem CID 45269971) 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]-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide
PubChem CID45269971
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]-2-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cccc(Cl)c1
InChIInChI=1S/C23H28ClN3O4S/c1-32(30,31)21-10-3-2-9-20(21)23(29)26-15-19-8-5-11-27(19)22(28)14-18(25)13-16-6-4-7-17(24)12-16/h2-4,6-7,9-10,12,18-19H,5,8,11,13-15,25H2,1H3,(H,26,29)/t18-,19+/m1/s1
InChIKeyBVXFRYOYMGWVSD-MOPGFXCFSA-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

N-(((2S)-1-((3R)-3-amino-4-(3-chlorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-3-(methylsulfonyl)benzamide
CID 42608447
(2S,4R)-1-benzoyl-4-(2-chloro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543757
(S)-N-cyclohexyl-2-(methylthio)-N-(pyrrolidin-3-yl)benzamide
CID 11587772
N-(((S)-1-((R)-3-amino-4-(3-chlorophenyl)butanoyl)pyrrolidin-2-yl)methyl)benzamide
CID 45268323
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-4-(methylsulfonyl)benzamide
CID 45272523
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2-(methylsulfonyl)benzamide
CID 45272524
N-[2-(3-chlorophenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71451231
N-{2-[(3-chlorobenzyl)sulfanyl]ethyl}-2-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetamide
CID 1989247
N-{2-[(2-chlorobenzyl)sulfanyl]ethyl}-2-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetamide
CID 3154523
4-chloro-N-[3-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-3-oxopropyl]benzamide
CID 16316732
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 72195355
4-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-5-(trifluoromethyl)benzamide
CID 89879798

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide (CID 45269971) is N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide is CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cccc(Cl)c1.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide?
The InChIKey is BVXFRYOYMGWVSD-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c1-32(30,31)21-10-3-2-9-20(21)23(29)26-15-19-8-5-11-27(19)22(28)14-18(25)13-16-6-4-7-17(24)12-16/h2-4,6-7,9-10,12,18-19H,5,8,11,13-15,25H2,1H3,(H,26,29)/t18-,19+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide?
N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-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]-2-methylsulfonylbenzamide is sourced from PubChem (CID 45269971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).