N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C20H22ClN3O4S — CID 46651561

IUPACN-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O4S/c1-28-17-6-4-3-5-15(17)19(26)22-16(11-12-29-2)20(27)24-23-18(25)13-7-9-14(21)10-8-13/h3-10,16H,11-12H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyDYVMAPXHPDUZCN-UHFFFAOYSA-N
MW435.93 g/mol
LogP2.66
Rot. Bonds8

About N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 46651561) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID46651561
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC NameN-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O4S/c1-28-17-6-4-3-5-15(17)19(26)22-16(11-12-29-2)20(27)24-23-18(25)13-7-9-14(21)10-8-13/h3-10,16H,11-12H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyDYVMAPXHPDUZCN-UHFFFAOYSA-N
XLogP2.66
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 52.66
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

2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 41153365
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245
N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 17449804
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001768
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 55349309
N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
CID 2819863

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 46651561) is N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is DYVMAPXHPDUZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-28-17-6-4-3-5-15(17)19(26)22-16(11-12-29-2)20(27)24-23-18(25)13-7-9-14(21)10-8-13/h3-10,16H,11-12H2,1-2H3,(H,22,26)(H,23,25)(H,24,27).
What are the key properties of N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 435.93 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 46651561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).