2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C22H26ClN3O5S — CID 41153365

IUPAC2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)cc1OC
InChIInChI=1S/C22H26ClN3O5S/c1-4-31-18-10-9-14(13-19(18)30-2)20(27)25-26-22(29)17(11-12-32-3)24-21(28)15-7-5-6-8-16(15)23/h5-10,13,17H,4,11-12H2,1-3H3,(H,24,28)(H,25,27)(H,26,29)/t17-/m1/s1
InChIKeyPFYVXNRLZVTFSO-QGZVFWFLSA-N
MW479.99 g/mol
LogP3.06
Rot. Bonds10

About 2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 41153365) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID41153365
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Name2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)cc1OC
InChIInChI=1S/C22H26ClN3O5S/c1-4-31-18-10-9-14(13-19(18)30-2)20(27)25-26-22(29)17(11-12-32-3)24-21(28)15-7-5-6-8-16(15)23/h5-10,13,17H,4,11-12H2,1-3H3,(H,24,28)(H,25,27)(H,26,29)/t17-/m1/s1
InChIKeyPFYVXNRLZVTFSO-QGZVFWFLSA-N
XLogP3.06
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9439930
2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46651561
N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
CID 2819863
2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55340875
N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001783
2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46655643
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55373794
N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42910219
2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 34516804
N'-(2-chlorobenzoyl)-4-[(4-chlorophenyl)methoxy]-3-methoxybenzohydrazide
CID 35929028

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 41153365) is 2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CCOc1ccc(C(=O)NNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)cc1OC.
What is the InChIKey of 2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is PFYVXNRLZVTFSO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-4-31-18-10-9-14(13-19(18)30-2)20(27)25-26-22(29)17(11-12-32-3)24-21(28)15-7-5-6-8-16(15)23/h5-10,13,17H,4,11-12H2,1-3H3,(H,24,28)(H,25,27)(H,26,29)/t17-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 479.99 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 41153365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).