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

C25H26Cl2N2O3S2 — CID 43894004

IUPAC2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccc(Cl)cc2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H26Cl2N2O3S2/c1-19-6-12-24(13-7-19)34(31,32)29(23-5-2-4-22(27)16-23)17-25(30)28-14-3-15-33-18-20-8-10-21(26)11-9-20/h2,4-13,16H,3,14-15,17-18H2,1H3,(H,28,30)
InChIKeyIVPKLINQBUNUPL-UHFFFAOYSA-N
MW537.53 g/mol
LogP5.94
Rot. Bonds11

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

2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43894004) has the molecular formula C25H26Cl2N2O3S2 and a molecular weight of 537.53 g/mol. Its IUPAC name is 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID43894004
Molecular FormulaC25H26Cl2N2O3S2
Molecular Weight537.53 g/mol
Exact Mass536.08
IUPAC Name2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccc(Cl)cc2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H26Cl2N2O3S2/c1-19-6-12-24(13-7-19)34(31,32)29(23-5-2-4-22(27)16-23)17-25(30)28-14-3-15-33-18-20-8-10-21(26)11-9-20/h2,4-13,16H,3,14-15,17-18H2,1H3,(H,28,30)
InChIKeyIVPKLINQBUNUPL-UHFFFAOYSA-N
XLogP5.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 55.94
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-N-(4-chlorophenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126033568
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30213817
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43881370
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43894587
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30212775
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894911
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344401
N-butyl-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126128117
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897049
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30242826
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide (CID 43894004) is 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccc(Cl)cc2)c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is IVPKLINQBUNUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O3S2/c1-19-6-12-24(13-7-19)34(31,32)29(23-5-2-4-22(27)16-23)17-25(30)28-14-3-15-33-18-20-8-10-21(26)11-9-20/h2,4-13,16H,3,14-15,17-18H2,1H3,(H,28,30).
What are the key properties of 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 537.53 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43894004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).