2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide

C18H20N4O5S — CID 4045185

IUPAC2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide
SMILESCS(=O)(=O)N(CCc1ccccc1)CC(=O)NN=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O5S/c1-28(26,27)21(12-11-15-5-3-2-4-6-15)14-18(23)20-19-13-16-7-9-17(10-8-16)22(24)25/h2-10,13H,11-12,14H2,1H3,(H,20,23)
InChIKeyOLXFJUFFHOHWQI-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.55
Rot. Bonds9

About 2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide

2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 4045185) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide
PubChem CID4045185
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide
SMILESCS(=O)(=O)N(CCc1ccccc1)CC(=O)NN=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O5S/c1-28(26,27)21(12-11-15-5-3-2-4-6-15)14-18(23)20-19-13-16-7-9-17(10-8-16)22(24)25/h2-10,13H,11-12,14H2,1H3,(H,20,23)
InChIKeyOLXFJUFFHOHWQI-UHFFFAOYSA-N
XLogP1.55
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 3900698
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 94847348
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 135842449
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 92511756
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94845794
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 126069692
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 126031270
methyl 4-[(Z)-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate
CID 92511490
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 126376798
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 43879651
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 28588758
2-(benzenesulfonamido)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 6279022

Frequently Asked Questions

What is the IUPAC name of 2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide (CID 4045185) is 2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide is CS(=O)(=O)N(CCc1ccccc1)CC(=O)NN=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is OLXFJUFFHOHWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-28(26,27)21(12-11-15-5-3-2-4-6-15)14-18(23)20-19-13-16-7-9-17(10-8-16)22(24)25/h2-10,13H,11-12,14H2,1H3,(H,20,23).
What are the key properties of 2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide?
2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 404.45 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 4045185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).