N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide

C20H22ClN3O4S — CID 55334741

IUPACN-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O4S/c1-13(14-5-3-7-16(21)11-14)22-20(26)18(9-10-29-2)23-19(25)15-6-4-8-17(12-15)24(27)28/h3-8,11-13,18H,9-10H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyVMCDUBWCJJHMBH-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.98
Rot. Bonds9

About N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide

N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 55334741) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID55334741
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC NameN-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O4S/c1-13(14-5-3-7-16(21)11-14)22-20(26)18(9-10-29-2)23-19(25)15-6-4-8-17(12-15)24(27)28/h3-8,11-13,18H,9-10H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyVMCDUBWCJJHMBH-UHFFFAOYSA-N
XLogP3.98
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[1-(4-bromophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112761873
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 9164655
N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide
CID 78773557
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9179530
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
CID 8024256
2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid
CID 119228782
N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9391406
2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide
CID 55971177
N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8745440

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide (CID 55334741) is N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide is CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(C)c1cccc(Cl)c1.
What is the InChIKey of N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is VMCDUBWCJJHMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-13(14-5-3-7-16(21)11-14)22-20(26)18(9-10-29-2)23-19(25)15-6-4-8-17(12-15)24(27)28/h3-8,11-13,18H,9-10H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 435.93 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 55334741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).