2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide

C25H27ClN2O3S2 — CID 30242201

IUPAC2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccccc1CSCCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O3S2/c1-20-8-5-6-9-21(20)19-32-17-7-16-27-25(29)18-28(23-10-3-2-4-11-23)33(30,31)24-14-12-22(26)13-15-24/h2-6,8-15H,7,16-19H2,1H3,(H,27,29)
InChIKeyOFRIBWYYBYQXMH-UHFFFAOYSA-N
MW503.09 g/mol
LogP5.28
Rot. Bonds11

About 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide

2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30242201) has the molecular formula C25H27ClN2O3S2 and a molecular weight of 503.09 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30242201
Molecular FormulaC25H27ClN2O3S2
Molecular Weight503.09 g/mol
Exact Mass502.12
IUPAC Name2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccccc1CSCCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O3S2/c1-20-8-5-6-9-21(20)19-32-17-7-16-27-25(29)18-28(23-10-3-2-4-11-23)33(30,31)24-14-12-22(26)13-15-24/h2-6,8-15H,7,16-19H2,1H3,(H,27,29)
InChIKeyOFRIBWYYBYQXMH-UHFFFAOYSA-N
XLogP5.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.09
LogP ≤ 55.28
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-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30250778
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30206601
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30216468
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30201358
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033059
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174835
2-(N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126031178
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43892636
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30212193
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30242190
N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30228980
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 17052640

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30242201) is 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is Cc1ccccc1CSCCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is OFRIBWYYBYQXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3S2/c1-20-8-5-6-9-21(20)19-32-17-7-16-27-25(29)18-28(23-10-3-2-4-11-23)33(30,31)24-14-12-22(26)13-15-24/h2-6,8-15H,7,16-19H2,1H3,(H,27,29).
What are the key properties of 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 503.09 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30242201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).