N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide

C27H38N2O3S2 — CID 30213324

IUPACN-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSC2CCCCC2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H38N2O3S2/c1-21(2)23-12-14-24(15-13-23)29(34(31,32)26-16-10-22(3)11-17-26)20-27(30)28-18-7-19-33-25-8-5-4-6-9-25/h10-17,21,25H,4-9,18-20H2,1-3H3,(H,28,30)
InChIKeyWFLKKAPMPAPWHV-UHFFFAOYSA-N
MW502.75 g/mol
LogP5.89
Rot. Bonds11

About N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide

N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide (PubChem CID 30213324) has the molecular formula C27H38N2O3S2 and a molecular weight of 502.75 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
PubChem CID30213324
Molecular FormulaC27H38N2O3S2
Molecular Weight502.75 g/mol
Exact Mass502.23
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSC2CCCCC2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H38N2O3S2/c1-21(2)23-12-14-24(15-13-23)29(34(31,32)26-16-10-22(3)11-17-26)20-27(30)28-18-7-19-33-25-8-5-4-6-9-25/h10-17,21,25H,4-9,18-20H2,1-3H3,(H,28,30)
InChIKeyWFLKKAPMPAPWHV-UHFFFAOYSA-N
XLogP5.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.75
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227424
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30216463
N-cyclohexyl-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 30170797
N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30216269
N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
CID 30227715
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-prop-2-enylacetamide
CID 30170794
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30200870
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26815378
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide
CID 30200074
N-[2-(4-methylphenoxy)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 30213285
N-(3-cyclohexylsulfanylpropyl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221942
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30252112

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide (CID 30213324) is N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCCSC2CCCCC2)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
The InChIKey is WFLKKAPMPAPWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3S2/c1-21(2)23-12-14-24(15-13-23)29(34(31,32)26-16-10-22(3)11-17-26)20-27(30)28-18-7-19-33-25-8-5-4-6-9-25/h10-17,21,25H,4-9,18-20H2,1-3H3,(H,28,30).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide has a molecular weight of 502.75 g/mol, XLogP of 5.89, 11 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-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide is sourced from PubChem (CID 30213324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).