N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

C16H21Cl2N3O2S — CID 119412627

IUPACN-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C16H21Cl2N3O2S/c1-24-7-5-14(16(23)21-6-4-11(19)9-21)20-15(22)12-3-2-10(17)8-13(12)18/h2-3,8,11,14H,4-7,9,19H2,1H3,(H,20,22)/t11-,14?/m1/s1
InChIKeyIAVGPSXDQNXIQZ-YNODCEANSA-N
MW390.34 g/mol
LogP2.40
Rot. Bonds6

About N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (PubChem CID 119412627) has the molecular formula C16H21Cl2N3O2S and a molecular weight of 390.34 g/mol. Its IUPAC name is N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
PubChem CID119412627
Molecular FormulaC16H21Cl2N3O2S
Molecular Weight390.34 g/mol
Exact Mass389.07
IUPAC NameN-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C16H21Cl2N3O2S/c1-24-7-5-14(16(23)21-6-4-11(19)9-21)20-15(22)12-3-2-10(17)8-13(12)18/h2-3,8,11,14H,4-7,9,19H2,1H3,(H,20,22)/t11-,14?/m1/s1
InChIKeyIAVGPSXDQNXIQZ-YNODCEANSA-N
XLogP2.40
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide with MolForge

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Related Compounds

2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55855608
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 55369459
2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55344967
2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112816319
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
N-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55408283
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324669
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 119167659
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55420283
cyanomethyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982784
[2-(methylamino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982774
N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119373540

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (CID 119412627) is N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CC[C@@H](N)C1.
What is the InChIKey of N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
The InChIKey is IAVGPSXDQNXIQZ-YNODCEANSA-N. The full InChI is InChI=1S/C16H21Cl2N3O2S/c1-24-7-5-14(16(23)21-6-4-11(19)9-21)20-15(22)12-3-2-10(17)8-13(12)18/h2-3,8,11,14H,4-7,9,19H2,1H3,(H,20,22)/t11-,14?/m1/s1.
What are the key properties of N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide has a molecular weight of 390.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 119412627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).