N-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide

C26H30N2O4S2 — CID 100768491

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)NCCC3=CCCCC3)cc2c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H30N2O4S2/c1-3-28(34(30,31)23-12-10-22(32-2)11-13-23)21-9-14-24-20(17-21)18-25(33-24)26(29)27-16-15-19-7-5-4-6-8-19/h7,9-14,17-18H,3-6,8,15-16H2,1-2H3,(H,27,29)
InChIKeyXGBDFMHACZAERJ-UHFFFAOYSA-N
MW498.67 g/mol
LogP5.75
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide (PubChem CID 100768491) has the molecular formula C26H30N2O4S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
PubChem CID100768491
Molecular FormulaC26H30N2O4S2
Molecular Weight498.67 g/mol
Exact Mass498.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)NCCC3=CCCCC3)cc2c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H30N2O4S2/c1-3-28(34(30,31)23-12-10-22(32-2)11-13-23)21-9-14-24-20(17-21)18-25(33-24)26(29)27-16-15-19-7-5-4-6-8-19/h7,9-14,17-18H,3-6,8,15-16H2,1-2H3,(H,27,29)
InChIKeyXGBDFMHACZAERJ-UHFFFAOYSA-N
XLogP5.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.75
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]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670489
5-[ethyl-(4-methoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 94085229
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246944
5-[ethyl-(4-methylphenyl)sulfonylamino]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 50810583
N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100768305
N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100768168
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 2175307
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
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033858
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 124537229
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587700

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide (CID 100768491) is N-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide is CCN(c1ccc2sc(C(=O)NCCC3=CCCCC3)cc2c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is XGBDFMHACZAERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S2/c1-3-28(34(30,31)23-12-10-22(32-2)11-13-23)21-9-14-24-20(17-21)18-25(33-24)26(29)27-16-15-19-7-5-4-6-8-19/h7,9-14,17-18H,3-6,8,15-16H2,1-2H3,(H,27,29).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 5.75, 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]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 100768491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).