N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide

C25H27ClN2O3S2 — CID 3469955

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2C)c1
InChIInChI=1S/C25H27ClN2O3S2/c1-17-7-8-18(2)23(13-17)28-33(30,31)24-15-21(10-9-19(24)3)25(29)27-11-12-32-16-20-5-4-6-22(26)14-20/h4-10,13-15,28H,11-12,16H2,1-3H3,(H,27,29)
InChIKeyUECBQWCBYGJJBA-UHFFFAOYSA-N
MW503.09 g/mol
LogP5.73
Rot. Bonds9

About N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide (PubChem CID 3469955) has the molecular formula C25H27ClN2O3S2 and a molecular weight of 503.09 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide
PubChem CID3469955
Molecular FormulaC25H27ClN2O3S2
Molecular Weight503.09 g/mol
Exact Mass502.12
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2C)c1
InChIInChI=1S/C25H27ClN2O3S2/c1-17-7-8-18(2)23(13-17)28-33(30,31)24-15-21(10-9-19(24)3)25(29)27-11-12-32-16-20-5-4-6-22(26)14-20/h4-10,13-15,28H,11-12,16H2,1-3H3,(H,27,29)
InChIKeyUECBQWCBYGJJBA-UHFFFAOYSA-N
XLogP5.73
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.09
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 3949074
N-(2-benzylsulfanylethyl)-4-chloro-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 4285885
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126415670
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 126414743
3-[(2,5-dimethylphenyl)sulfamoyl]-N-ethyl-4-methylbenzamide
CID 961911
N-[(2,4-dichlorophenyl)methyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126415166
N-(4-chloro-2-methylphenyl)-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 3361806
2-(3-chlorophenyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 100650916
N-(2,3-dichlorophenyl)-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126412486
3-[(2,5-dimethylphenyl)sulfamoyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzamide
CID 126412703
3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 43908652
4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(2-methylpropyl)benzamide
CID 126388378

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide (CID 3469955) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide is Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSCc3cccc(Cl)c3)ccc2C)c1.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide?
The InChIKey is UECBQWCBYGJJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3S2/c1-17-7-8-18(2)23(13-17)28-33(30,31)24-15-21(10-9-19(24)3)25(29)27-11-12-32-16-20-5-4-6-22(26)14-20/h4-10,13-15,28H,11-12,16H2,1-3H3,(H,27,29).
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide?
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide has a molecular weight of 503.09 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide is sourced from PubChem (CID 3469955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).