N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

C25H32N2O5S — CID 126033858

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C25H32N2O5S/c1-19-9-12-22(13-10-19)33(29,30)27(23-14-11-21(31-2)17-24(23)32-3)18-25(28)26-16-15-20-7-5-4-6-8-20/h7,9-14,17H,4-6,8,15-16,18H2,1-3H3,(H,26,28)
InChIKeyBTPQAHGHIQGEPL-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.21
Rot. Bonds10

About N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 126033858) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID126033858
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C25H32N2O5S/c1-19-9-12-22(13-10-19)33(29,30)27(23-14-11-21(31-2)17-24(23)32-3)18-25(28)26-16-15-20-7-5-4-6-8-20/h7,9-14,17H,4-6,8,15-16,18H2,1-3H3,(H,26,28)
InChIKeyBTPQAHGHIQGEPL-UHFFFAOYSA-N
XLogP4.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 2175307
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126034524
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 51344354
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2176255
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 2929687
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30215340
2-(N-acetyl-2-methoxy-5-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 113174030
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 126031781
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 51344352
2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 1336957
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 126415843
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2289360

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 126033858) is N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is BTPQAHGHIQGEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-19-9-12-22(13-10-19)33(29,30)27(23-14-11-21(31-2)17-24(23)32-3)18-25(28)26-16-15-20-7-5-4-6-8-20/h7,9-14,17H,4-6,8,15-16,18H2,1-3H3,(H,26,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 472.61 g/mol, XLogP of 4.21, 10 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-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126033858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).