(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide

C21H28N4O5S — CID 100536111

IUPAC(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCCN(CC)c1ccc(CNC(=O)[C@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N4O5S/c1-5-23(6-2)18-12-10-17(11-13-18)15-22-21(26)16(3)24(31(4,29)30)19-8-7-9-20(14-19)25(27)28/h7-14,16H,5-6,15H2,1-4H3,(H,22,26)/t16-/m0/s1
InChIKeyJYWNHCJQGRYHGU-INIZCTEOSA-N
MW448.55 g/mol
LogP2.91
Rot. Bonds10

About (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide

(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide (PubChem CID 100536111) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
PubChem CID100536111
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCCN(CC)c1ccc(CNC(=O)[C@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N4O5S/c1-5-23(6-2)18-12-10-17(11-13-18)15-22-21(26)16(3)24(31(4,29)30)19-8-7-9-20(14-19)25(27)28/h7-14,16H,5-6,15H2,1-4H3,(H,22,26)/t16-/m0/s1
InChIKeyJYWNHCJQGRYHGU-INIZCTEOSA-N
XLogP2.91
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide 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

(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100622519
N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 133161030
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666622
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 100660301
N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666092
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488
N-[[4-(diethylamino)phenyl]methyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133187050
N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666078
N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132671364
N-[1-(4-ethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 133187797
2-(N-methylsulfonyl-3-nitroanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166283
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide
CID 100714274

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The IUPAC name of (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide (CID 100536111) is (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide.
What is the SMILES notation for (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The canonical SMILES for (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide is CCN(CC)c1ccc(CNC(=O)[C@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The InChIKey is JYWNHCJQGRYHGU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-5-23(6-2)18-12-10-17(11-13-18)15-22-21(26)16(3)24(31(4,29)30)19-8-7-9-20(14-19)25(27)28/h7-14,16H,5-6,15H2,1-4H3,(H,22,26)/t16-/m0/s1.
What are the key properties of (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide has a molecular weight of 448.55 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide is sourced from PubChem (CID 100536111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).