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

C26H29ClN2O3S2 — CID 30216838

IUPACN-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C26H29ClN2O3S2/c1-20-12-14-23(15-13-20)34(31,32)29(25-11-6-10-24(27)21(25)2)18-26(30)28-16-7-17-33-19-22-8-4-3-5-9-22/h3-6,8-15H,7,16-19H2,1-2H3,(H,28,30)
InChIKeyYKAGQDHXIAIXHS-UHFFFAOYSA-N
MW517.12 g/mol
LogP5.59
Rot. Bonds11

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

N-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 30216838) has the molecular formula C26H29ClN2O3S2 and a molecular weight of 517.12 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID30216838
Molecular FormulaC26H29ClN2O3S2
Molecular Weight517.12 g/mol
Exact Mass516.13
IUPAC NameN-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C26H29ClN2O3S2/c1-20-12-14-23(15-13-20)34(31,32)29(25-11-6-10-24(27)21(25)2)18-26(30)28-16-7-17-33-19-22-8-4-3-5-9-22/h3-6,8-15H,7,16-19H2,1-2H3,(H,28,30)
InChIKeyYKAGQDHXIAIXHS-UHFFFAOYSA-N
XLogP5.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.12
LogP ≤ 55.59
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

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894911
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343696
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343695
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-propylacetamide
CID 53279464
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223080
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51342896
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175914
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30243170
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43894587
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894004
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30229583

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 30216838) is N-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2)c2cccc(Cl)c2C)cc1.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is YKAGQDHXIAIXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3S2/c1-20-12-14-23(15-13-20)34(31,32)29(25-11-6-10-24(27)21(25)2)18-26(30)28-16-7-17-33-19-22-8-4-3-5-9-22/h3-6,8-15H,7,16-19H2,1-2H3,(H,28,30).
What are the key properties of N-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 517.12 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 30216838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).