2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide

C23H28ClN3O2S — CID 55621795

IUPAC2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H28ClN3O2S/c1-30-14-12-21(26-22(28)19-9-5-6-10-20(19)24)23(29)25-15-17-11-13-27(16-17)18-7-3-2-4-8-18/h2-10,17,21H,11-16H2,1H3,(H,25,29)(H,26,28)
InChIKeyPXIPZKNWMBTXBT-UHFFFAOYSA-N
MW446.02 g/mol
LogP3.83
Rot. Bonds9

About 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide

2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide (PubChem CID 55621795) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide
PubChem CID55621795
Molecular FormulaC23H28ClN3O2S
Molecular Weight446.02 g/mol
Exact Mass445.16
IUPAC Name2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H28ClN3O2S/c1-30-14-12-21(26-22(28)19-9-5-6-10-20(19)24)23(29)25-15-17-11-13-27(16-17)18-7-3-2-4-8-18/h2-10,17,21H,11-16H2,1H3,(H,25,29)(H,26,28)
InChIKeyPXIPZKNWMBTXBT-UHFFFAOYSA-N
XLogP3.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957578
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 119167659
2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 24685827
2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 24978832
2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 55853656
2-chloro-N-[1-[[(2R)-2-(ethylamino)propyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 120653175
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-ethylbutanamide
CID 110640634
N-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55408283
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 47445976
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide
CID 55727911
(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
CID 94166556

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide (CID 55621795) is 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide?
The InChIKey is PXIPZKNWMBTXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2S/c1-30-14-12-21(26-22(28)19-9-5-6-10-20(19)24)23(29)25-15-17-11-13-27(16-17)18-7-3-2-4-8-18/h2-10,17,21H,11-16H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide?
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide has a molecular weight of 446.02 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 55621795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).