N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide

C19H21N3O4S — CID 78811232

IUPACN-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCc1ccc(SCCNC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O4S/c1-13-6-8-17(9-7-13)27-11-10-20-18(23)14(2)21-19(24)15-4-3-5-16(12-15)22(25)26/h3-9,12,14H,10-11H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyHJCSSPXLTINXFY-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.93
Rot. Bonds8

About N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 78811232) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID78811232
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameN-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCc1ccc(SCCNC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O4S/c1-13-6-8-17(9-7-13)27-11-10-20-18(23)14(2)21-19(24)15-4-3-5-16(12-15)22(25)26/h3-9,12,14H,10-11H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyHJCSSPXLTINXFY-UHFFFAOYSA-N
XLogP2.93
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
CID 47106862
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119525599
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
N-[1-[2-(3-chlorophenyl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78792128
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 41143393
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
(2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 32710807
3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119211447
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 78811232) is N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is Cc1ccc(SCCNC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is HJCSSPXLTINXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13-6-8-17(9-7-13)27-11-10-20-18(23)14(2)21-19(24)15-4-3-5-16(12-15)22(25)26/h3-9,12,14H,10-11H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 387.46 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 78811232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).