N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide

C20H32N2O3S2 — CID 30219230

IUPACN-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccc(N(CC(=O)NCCCSC2CCCCC2)S(C)(=O)=O)cc1C
InChIInChI=1S/C20H32N2O3S2/c1-16-10-11-18(14-17(16)2)22(27(3,24)25)15-20(23)21-12-7-13-26-19-8-5-4-6-9-19/h10-11,14,19H,4-9,12-13,15H2,1-3H3,(H,21,23)
InChIKeyIABFKROYGDEJCK-UHFFFAOYSA-N
MW412.62 g/mol
LogP3.64
Rot. Bonds9

About N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide

N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide (PubChem CID 30219230) has the molecular formula C20H32N2O3S2 and a molecular weight of 412.62 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
PubChem CID30219230
Molecular FormulaC20H32N2O3S2
Molecular Weight412.62 g/mol
Exact Mass412.19
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccc(N(CC(=O)NCCCSC2CCCCC2)S(C)(=O)=O)cc1C
InChIInChI=1S/C20H32N2O3S2/c1-16-10-11-18(14-17(16)2)22(27(3,24)25)15-20(23)21-12-7-13-26-19-8-5-4-6-9-19/h10-11,14,19H,4-9,12-13,15H2,1-3H3,(H,21,23)
InChIKeyIABFKROYGDEJCK-UHFFFAOYSA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 53.64
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-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
CID 30226368
N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217868
N-(3-cyclohexylsulfanylpropyl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221942
N-(2-cyclohexylsulfanylethyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 126032115
N-(2-cyclopentylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)acetamide
CID 100592360
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30219235
N-(2-cyclohexylsulfanylethyl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30267086
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227424
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 30213324
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30252112
N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
CID 30227715
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30200870

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide (CID 30219230) is N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide is Cc1ccc(N(CC(=O)NCCCSC2CCCCC2)S(C)(=O)=O)cc1C.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide?
The InChIKey is IABFKROYGDEJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S2/c1-16-10-11-18(14-17(16)2)22(27(3,24)25)15-20(23)21-12-7-13-26-19-8-5-4-6-9-19/h10-11,14,19H,4-9,12-13,15H2,1-3H3,(H,21,23).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide?
N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide has a molecular weight of 412.62 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30219230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).