2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide

C24H31N3O4S2 — CID 4791296

IUPAC2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide
SMILESCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)cc1
InChIInChI=1S/C24H31N3O4S2/c1-25-33(30,31)20-15-13-19(14-16-20)27-24(29)21-11-7-8-12-22(21)32-17-23(28)26-18-9-5-3-2-4-6-10-18/h7-8,11-16,18,25H,2-6,9-10,17H2,1H3,(H,26,28)(H,27,29)
InChIKeyILUJLKKHZQJYLD-UHFFFAOYSA-N
MW489.66 g/mol
LogP4.17
Rot. Bonds8

About 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide

2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide (PubChem CID 4791296) has the molecular formula C24H31N3O4S2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide
PubChem CID4791296
Molecular FormulaC24H31N3O4S2
Molecular Weight489.66 g/mol
Exact Mass489.18
IUPAC Name2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide
SMILESCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)cc1
InChIInChI=1S/C24H31N3O4S2/c1-25-33(30,31)20-15-13-19(14-16-20)27-24(29)21-11-7-8-12-22(21)32-17-23(28)26-18-9-5-3-2-4-6-10-18/h7-8,11-16,18,25H,2-6,9-10,17H2,1H3,(H,26,28)(H,27,29)
InChIKeyILUJLKKHZQJYLD-UHFFFAOYSA-N
XLogP4.17
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-cyclopentylbenzamide
CID 9214809
N-(4-tert-butylphenyl)-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzamide
CID 25469168
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide
CID 26898139
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887919
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-(furan-2-yl)ethyl]benzamide
CID 9481807
N-cyclopropyl-2-[4-(methylsulfamoyl)anilino]acetamide
CID 43568438
N-cyclohexyl-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
CID 46449832
methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate
CID 55725815
N-cyclooctyl-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 51180741
N-cyclopropyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9165626
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(2-fluorophenyl)methyl]benzamide
CID 4856609
N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 55389585

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide?
The IUPAC name of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide (CID 4791296) is 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide is CNS(=O)(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)cc1.
What is the InChIKey of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide?
The InChIKey is ILUJLKKHZQJYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S2/c1-25-33(30,31)20-15-13-19(14-16-20)27-24(29)21-11-7-8-12-22(21)32-17-23(28)26-18-9-5-3-2-4-6-10-18/h7-8,11-16,18,25H,2-6,9-10,17H2,1H3,(H,26,28)(H,27,29).
What are the key properties of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide?
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide has a molecular weight of 489.66 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 4791296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).