N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide

C19H30N2O3S2 — CID 30217868

IUPACN-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(N(CC(=O)NCCCSC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C19H30N2O3S2/c1-16-8-6-9-17(14-16)21(26(2,23)24)15-19(22)20-12-7-13-25-18-10-4-3-5-11-18/h6,8-9,14,18H,3-5,7,10-13,15H2,1-2H3,(H,20,22)
InChIKeyABIHEZJTPJNKJN-UHFFFAOYSA-N
MW398.59 g/mol
LogP3.33
Rot. Bonds9

About N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide

N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide (PubChem CID 30217868) has the molecular formula C19H30N2O3S2 and a molecular weight of 398.59 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
PubChem CID30217868
Molecular FormulaC19H30N2O3S2
Molecular Weight398.59 g/mol
Exact Mass398.17
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(N(CC(=O)NCCCSC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C19H30N2O3S2/c1-16-8-6-9-17(14-16)21(26(2,23)24)15-19(22)20-12-7-13-25-18-10-4-3-5-11-18/h6,8-9,14,18H,3-5,7,10-13,15H2,1-2H3,(H,20,22)
InChIKeyABIHEZJTPJNKJN-UHFFFAOYSA-N
XLogP3.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 53.33
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)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 126032115
N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 30219230
N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
CID 30226368
N-(3-cyclohexylsulfanylpropyl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221942
N-(3-cyclopentyloxypropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217888
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30200870
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30202134
N-(2-cyclopentylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)acetamide
CID 100592360
2-(3-methyl-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30217871
N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30216269
N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217869
N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
CID 30227715

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide (CID 30217868) is N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide is Cc1cccc(N(CC(=O)NCCCSC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide?
The InChIKey is ABIHEZJTPJNKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S2/c1-16-8-6-9-17(14-16)21(26(2,23)24)15-19(22)20-12-7-13-25-18-10-4-3-5-11-18/h6,8-9,14,18H,3-5,7,10-13,15H2,1-2H3,(H,20,22).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide?
N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide has a molecular weight of 398.59 g/mol, XLogP of 3.33, 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-methyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30217868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).