N-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide

C16H23NO3S2 — CID 47047129

IUPACN-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide
SMILESCc1ccc(C(=O)NCCSC2CCCC2)cc1S(C)(=O)=O
InChIInChI=1S/C16H23NO3S2/c1-12-7-8-13(11-15(12)22(2,19)20)16(18)17-9-10-21-14-5-3-4-6-14/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,17,18)
InChIKeyCISKAWSOQLPCOR-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.80
Rot. Bonds6

About N-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide

N-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide (PubChem CID 47047129) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide
PubChem CID47047129
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC NameN-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide
SMILESCc1ccc(C(=O)NCCSC2CCCC2)cc1S(C)(=O)=O
InChIInChI=1S/C16H23NO3S2/c1-12-7-8-13(11-15(12)22(2,19)20)16(18)17-9-10-21-14-5-3-4-6-14/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,17,18)
InChIKeyCISKAWSOQLPCOR-UHFFFAOYSA-N
XLogP2.80
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyclohexylsulfanylethyl)-3-[(3,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 3920439
N-(2-cyclohexylsulfanylethyl)-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 4686670
N-(2-cyclopentylsulfanylethyl)-3-(methanesulfonamido)benzamide
CID 32541665
4-methyl-N-[2-(methylamino)ethyl]-3-methylsulfonylbenzamide
CID 119501364
N-(2-cyclopentylsulfanylethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100706753
4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 100578773
N-(2-cyclopentylsulfanylethyl)-3-(dimethylsulfamoyl)benzamide
CID 94101566
N-(3,3-diphenylpropyl)-4-methyl-3-methylsulfonylbenzamide
CID 46488801
N-(2-cyclopentylsulfanylethyl)-2-(3,4-dimethylphenyl)acetamide
CID 100660183
N-[2-(aminomethyl)cyclopentyl]-4-methyl-3-methylsulfonylbenzamide;hydrochloride
CID 119602106
3-(cyclopentylsulfamoyl)-N-[2-(ethylamino)ethyl]-4-methylbenzamide
CID 119507022
N-(2-cyclopentylsulfanylethyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 100750646

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide?
The IUPAC name of N-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide (CID 47047129) is N-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide?
The canonical SMILES for N-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide is Cc1ccc(C(=O)NCCSC2CCCC2)cc1S(C)(=O)=O.
What is the InChIKey of N-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide?
The InChIKey is CISKAWSOQLPCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-12-7-8-13(11-15(12)22(2,19)20)16(18)17-9-10-21-14-5-3-4-6-14/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,17,18).
What are the key properties of N-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide?
N-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide has a molecular weight of 341.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide is sourced from PubChem (CID 47047129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).