N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

C26H36N2O4S2 — CID 30216269

IUPACN-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(C)cc1N(CC(=O)NCCCSC1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H36N2O4S2/c1-20-10-13-23(14-11-20)34(30,31)28(24-18-21(2)12-15-25(24)32-3)19-26(29)27-16-7-17-33-22-8-5-4-6-9-22/h10-15,18,22H,4-9,16-17,19H2,1-3H3,(H,27,29)
InChIKeyIOYWZZQJVXURSB-UHFFFAOYSA-N
MW504.72 g/mol
LogP5.08
Rot. Bonds11

About N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 30216269) has the molecular formula C26H36N2O4S2 and a molecular weight of 504.72 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID30216269
Molecular FormulaC26H36N2O4S2
Molecular Weight504.72 g/mol
Exact Mass504.21
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(C)cc1N(CC(=O)NCCCSC1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H36N2O4S2/c1-20-10-13-23(14-11-20)34(30,31)28(24-18-21(2)12-15-25(24)32-3)19-26(29)27-16-7-17-33-22-8-5-4-6-9-22/h10-15,18,22H,4-9,16-17,19H2,1-3H3,(H,27,29)
InChIKeyIOYWZZQJVXURSB-UHFFFAOYSA-N
XLogP5.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30204081
N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
CID 30227715
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30216463
N-cyclohexyl-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30172207
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227424
N-(2-cyclohexylsulfanylethyl)-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 2928986
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 30213324
N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30216270
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215375
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30202134
N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217868
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-cyclohexylacetamide
CID 1203936

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 30216269) is N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1ccc(C)cc1N(CC(=O)NCCCSC1CCCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is IOYWZZQJVXURSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4S2/c1-20-10-13-23(14-11-20)34(30,31)28(24-18-21(2)12-15-25(24)32-3)19-26(29)27-16-7-17-33-22-8-5-4-6-9-22/h10-15,18,22H,4-9,16-17,19H2,1-3H3,(H,27,29).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 504.72 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 30216269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).