N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

C22H25N3O5S — CID 126032316

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NCCC1=CCCCC1
InChIInChI=1S/C22H25N3O5S/c26-22(23-16-15-18-9-3-1-4-10-18)17-24(19-11-5-2-6-12-19)31(29,30)21-14-8-7-13-20(21)25(27)28/h2,5-9,11-14H,1,3-4,10,15-17H2,(H,23,26)
InChIKeyZWZUNRGNVUJQBX-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.80
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 126032316) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID126032316
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NCCC1=CCCCC1
InChIInChI=1S/C22H25N3O5S/c26-22(23-16-15-18-9-3-1-4-10-18)17-24(19-11-5-2-6-12-19)31(29,30)21-14-8-7-13-20(21)25(27)28/h2,5-9,11-14H,1,3-4,10,15-17H2,(H,23,26)
InChIKeyZWZUNRGNVUJQBX-UHFFFAOYSA-N
XLogP3.80
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.80
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'}

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 51345091
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 2929687
N-(cyclododecylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 2854777
N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide
CID 805384
N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 2278637
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylamino)-N-methylsulfonylanilino]acetamide
CID 113156112
N-(2,6-difluorophenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 2209477
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2176255
2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid
CID 107853612
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587700
4-[[2-(N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide
CID 51345106
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 126415843

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 126032316) is N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is ZWZUNRGNVUJQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c26-22(23-16-15-18-9-3-1-4-10-18)17-24(19-11-5-2-6-12-19)31(29,30)21-14-8-7-13-20(21)25(27)28/h2,5-9,11-14H,1,3-4,10,15-17H2,(H,23,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 443.53 g/mol, XLogP of 3.80, 9 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-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126032316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).