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

C25H33ClN2O3S2 — CID 30216463

IUPAC2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSC2CCCCC2)c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C25H33ClN2O3S2/c1-19-9-12-23(13-10-19)33(30,31)28(24-14-11-21(26)17-20(24)2)18-25(29)27-15-6-16-32-22-7-4-3-5-8-22/h9-14,17,22H,3-8,15-16,18H2,1-2H3,(H,27,29)
InChIKeyZXHWBNJUSMYNSE-UHFFFAOYSA-N
MW509.14 g/mol
LogP5.72
Rot. Bonds10

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

2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide (PubChem CID 30216463) has the molecular formula C25H33ClN2O3S2 and a molecular weight of 509.14 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide
PubChem CID30216463
Molecular FormulaC25H33ClN2O3S2
Molecular Weight509.14 g/mol
Exact Mass508.16
IUPAC Name2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSC2CCCCC2)c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C25H33ClN2O3S2/c1-19-9-12-23(13-10-19)33(30,31)28(24-14-11-21(26)17-20(24)2)18-25(29)27-15-6-16-32-22-7-4-3-5-8-22/h9-14,17,22H,3-8,15-16,18H2,1-2H3,(H,27,29)
InChIKeyZXHWBNJUSMYNSE-UHFFFAOYSA-N
XLogP5.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.14
LogP ≤ 55.72
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-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30216269
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 30213324
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-cyclopentylacetamide
CID 1208475
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227424
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30216468
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30200870
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30216424
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344534
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30206601
N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
CID 30227715
N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 30219230
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30204081

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide?
The IUPAC name of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide (CID 30216463) is 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide?
The canonical SMILES for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCCSC2CCCCC2)c2ccc(Cl)cc2C)cc1.
What is the InChIKey of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide?
The InChIKey is ZXHWBNJUSMYNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O3S2/c1-19-9-12-23(13-10-19)33(30,31)28(24-14-11-21(26)17-20(24)2)18-25(29)27-15-6-16-32-22-7-4-3-5-8-22/h9-14,17,22H,3-8,15-16,18H2,1-2H3,(H,27,29).
What are the key properties of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide?
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide has a molecular weight of 509.14 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide is sourced from PubChem (CID 30216463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).