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

C20H23N3O5S — CID 8745440

IUPACN-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCCOc1ccc(NC(=O)[C@H](CCSC)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O5S/c1-3-28-17-9-7-15(8-10-17)21-20(25)18(11-12-29-2)22-19(24)14-5-4-6-16(13-14)23(26)27/h4-10,13,18H,3,11-12H2,1-2H3,(H,21,25)(H,22,24)/t18-/m0/s1
InChIKeyXAHYTJDUAGBKFE-SFHVURJKSA-N
MW417.49 g/mol
LogP3.48
Rot. Bonds10

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

N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 8745440) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID8745440
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCCOc1ccc(NC(=O)[C@H](CCSC)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O5S/c1-3-28-17-9-7-15(8-10-17)21-20(25)18(11-12-29-2)22-19(24)14-5-4-6-16(13-14)23(26)27/h4-10,13,18H,3,11-12H2,1-2H3,(H,21,25)(H,22,24)/t18-/m0/s1
InChIKeyXAHYTJDUAGBKFE-SFHVURJKSA-N
XLogP3.48
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.48
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)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9179530
N-[1-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55845552
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324060
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-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
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-[2-[[1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 52988582
N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55334741

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide (CID 8745440) is N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide is CCOc1ccc(NC(=O)[C@H](CCSC)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is XAHYTJDUAGBKFE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-3-28-17-9-7-15(8-10-17)21-20(25)18(11-12-29-2)22-19(24)14-5-4-6-16(13-14)23(26)27/h4-10,13,18H,3,11-12H2,1-2H3,(H,21,25)(H,22,24)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 417.49 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 8745440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).