2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C21H23ClFN3O4S — CID 34516804

IUPAC2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C21H23ClFN3O4S/c1-13(30-15-9-7-14(23)8-10-15)19(27)25-26-21(29)18(11-12-31-2)24-20(28)16-5-3-4-6-17(16)22/h3-10,13,18H,11-12H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/t13-,18-/m0/s1
InChIKeyZMJFQOWGUCPTPB-UGSOOPFHSA-N
MW467.95 g/mol
LogP2.95
Rot. Bonds9

About 2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 34516804) has the molecular formula C21H23ClFN3O4S and a molecular weight of 467.95 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID34516804
Molecular FormulaC21H23ClFN3O4S
Molecular Weight467.95 g/mol
Exact Mass467.11
IUPAC Name2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C21H23ClFN3O4S/c1-13(30-15-9-7-14(23)8-10-15)19(27)25-26-21(29)18(11-12-31-2)24-20(28)16-5-3-4-6-17(16)22/h3-10,13,18H,11-12H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/t13-,18-/m0/s1
InChIKeyZMJFQOWGUCPTPB-UGSOOPFHSA-N
XLogP2.95
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
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[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 34516804) is 2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1.
What is the InChIKey of 2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ZMJFQOWGUCPTPB-UGSOOPFHSA-N. The full InChI is InChI=1S/C21H23ClFN3O4S/c1-13(30-15-9-7-14(23)8-10-15)19(27)25-26-21(29)18(11-12-31-2)24-20(28)16-5-3-4-6-17(16)22/h3-10,13,18H,11-12H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/t13-,18-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 467.95 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 34516804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).