N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide

C24H31FN2O3S2 — CID 30227424

IUPACN-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
SMILESCc1ccc(N(CC(=O)NCCCSC2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H31FN2O3S2/c1-19-8-12-21(13-9-19)27(32(29,30)23-14-10-20(25)11-15-23)18-24(28)26-16-5-17-31-22-6-3-2-4-7-22/h8-15,22H,2-7,16-18H2,1H3,(H,26,28)
InChIKeyVCGMFKJPPHMTBU-UHFFFAOYSA-N
MW478.66 g/mol
LogP4.90
Rot. Bonds10

About N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide

N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide (PubChem CID 30227424) has the molecular formula C24H31FN2O3S2 and a molecular weight of 478.66 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
PubChem CID30227424
Molecular FormulaC24H31FN2O3S2
Molecular Weight478.66 g/mol
Exact Mass478.18
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
SMILESCc1ccc(N(CC(=O)NCCCSC2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H31FN2O3S2/c1-19-8-12-21(13-9-19)27(32(29,30)23-14-10-20(25)11-15-23)18-24(28)26-16-5-17-31-22-6-3-2-4-7-22/h8-15,22H,2-7,16-18H2,1H3,(H,26,28)
InChIKeyVCGMFKJPPHMTBU-UHFFFAOYSA-N
XLogP4.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.90
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-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 30213324
N-(3-cyclohexylsulfanylpropyl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221942
N-(3-cyclopentyloxypropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227480
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30216463
N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30216269
N-(3-ethoxypropyl)-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126152032
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30205702
N-cyclopentyl-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1102315
N-cyclopentyl-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 1109471
N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
CID 30227715
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30252112
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(3-propan-2-yloxypropyl)acetamide
CID 126326800

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide (CID 30227424) is N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide is Cc1ccc(N(CC(=O)NCCCSC2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide?
The InChIKey is VCGMFKJPPHMTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3S2/c1-19-8-12-21(13-9-19)27(32(29,30)23-14-10-20(25)11-15-23)18-24(28)26-16-5-17-31-22-6-3-2-4-7-22/h8-15,22H,2-7,16-18H2,1H3,(H,26,28).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide?
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide has a molecular weight of 478.66 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide is sourced from PubChem (CID 30227424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).