N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide

C19H21N3O4S2 — CID 9179530

IUPACN-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C19H21N3O4S2/c1-27-11-10-17(19(24)20-14-6-8-16(28-2)9-7-14)21-18(23)13-4-3-5-15(12-13)22(25)26/h3-9,12,17H,10-11H2,1-2H3,(H,20,24)(H,21,23)/t17-/m0/s1
InChIKeyCEBIRNNMHFFHJY-KRWDZBQOSA-N
MW419.53 g/mol
LogP3.81
Rot. Bonds9

About N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide

N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 9179530) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID9179530
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C19H21N3O4S2/c1-27-11-10-17(19(24)20-14-6-8-16(28-2)9-7-14)21-18(23)13-4-3-5-15(12-13)22(25)26/h3-9,12,17H,10-11H2,1-2H3,(H,20,24)(H,21,23)/t17-/m0/s1
InChIKeyCEBIRNNMHFFHJY-KRWDZBQOSA-N
XLogP3.81
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8745440
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
N-[1-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55845552
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide
CID 55971177
N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9391406
N-[1-[1-(4-bromophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112761873
2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
CID 55347601
N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55334741
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324060
2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid
CID 119228782

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide (CID 9179530) is N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide is CSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(SC)cc1.
What is the InChIKey of N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is CEBIRNNMHFFHJY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-27-11-10-17(19(24)20-14-6-8-16(28-2)9-7-14)21-18(23)13-4-3-5-15(12-13)22(25)26/h3-9,12,17H,10-11H2,1-2H3,(H,20,24)(H,21,23)/t17-/m0/s1.
What are the key properties of N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide?
N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 419.53 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 9179530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).