N-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

C17H23N3O5S — CID 2174814

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5S/c1-26(24,25)19(15-8-5-9-16(12-15)20(22)23)13-17(21)18-11-10-14-6-3-2-4-7-14/h5-6,8-9,12H,2-4,7,10-11,13H2,1H3,(H,18,21)
InChIKeyGIPQPEJXEAJDEM-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.37
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (PubChem CID 2174814) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
PubChem CID2174814
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5S/c1-26(24,25)19(15-8-5-9-16(12-15)20(22)23)13-17(21)18-11-10-14-6-3-2-4-7-14/h5-6,8-9,12H,2-4,7,10-11,13H2,1H3,(H,18,21)
InChIKeyGIPQPEJXEAJDEM-UHFFFAOYSA-N
XLogP2.37
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)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~1~-cyclopentyl-N~2~-(2-methyl-5-nitrophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2948835
2-(3-nitroanilino)-N-(3-phenylpropyl)acetamide
CID 9327204
2-[Benzenesulfonyl-(3-nitro-phenyl)-amino]-N-(4-methyl-benzyl)-acetamide
CID 1016301
N-(3-fluorophenyl)-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1309500
N~1~-[4-(acetylamino)phenyl]-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1317768
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide
CID 1337443
N-(2,4-difluorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 2174949
N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)-N~1~-(2-phenylethyl)glycinamide
CID 2176116
N-Isobutyl-2-[(2-nitro-benzenesulfonyl)-phenyl-amino]-acetamide
CID 2252291
Cambridge id 7165229
CID 2928865
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide
CID 3119038
1-(methylsulfonyl)-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 891762

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (CID 2174814) is N-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is CS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The InChIKey is GIPQPEJXEAJDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-26(24,25)19(15-8-5-9-16(12-15)20(22)23)13-17(21)18-11-10-14-6-3-2-4-7-14/h5-6,8-9,12H,2-4,7,10-11,13H2,1H3,(H,18,21).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide has a molecular weight of 381.45 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 2174814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).