N-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide

C17H18ClN3O5S — CID 112808147

IUPACN-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
SMILESCC(NC(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O5S/c1-12(13-6-8-14(18)9-7-13)19-17(22)11-20(2)27(25,26)16-5-3-4-15(10-16)21(23)24/h3-10,12H,11H2,1-2H3,(H,19,22)
InChIKeyUVTYCEAASLCULM-UHFFFAOYSA-N
MW411.87 g/mol
LogP2.75
Rot. Bonds7

About N-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide

N-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide (PubChem CID 112808147) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
PubChem CID112808147
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
SMILESCC(NC(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O5S/c1-12(13-6-8-14(18)9-7-13)19-17(22)11-20(2)27(25,26)16-5-3-4-15(10-16)21(23)24/h3-10,12H,11H2,1-2H3,(H,19,22)
InChIKeyUVTYCEAASLCULM-UHFFFAOYSA-N
XLogP2.75
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide 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-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 26714215
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 28546094
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464739
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 26217762
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 28633736
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 7370786
N-(2-chloro-4-methylphenyl)-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 112788630
N-benzyl-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 26217755
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 125062230
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7476753
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 9410067
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 26217769

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide (CID 112808147) is N-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide is CC(NC(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide?
The InChIKey is UVTYCEAASLCULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-12(13-6-8-14(18)9-7-13)19-17(22)11-20(2)27(25,26)16-5-3-4-15(10-16)21(23)24/h3-10,12H,11H2,1-2H3,(H,19,22).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide?
N-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide has a molecular weight of 411.87 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 112808147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).