2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

C25H26ClFN2O3S2 — CID 30207040

IUPAC2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(Cl)cc1N(CC(=O)NCCCSCc1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26ClFN2O3S2/c1-19-8-11-21(26)16-24(19)29(34(31,32)23-6-3-2-4-7-23)17-25(30)28-14-5-15-33-18-20-9-12-22(27)13-10-20/h2-4,6-13,16H,5,14-15,17-18H2,1H3,(H,28,30)
InChIKeyJLLLZZUXIYTSEV-UHFFFAOYSA-N
MW521.08 g/mol
LogP5.42
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30207040) has the molecular formula C25H26ClFN2O3S2 and a molecular weight of 521.08 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID30207040
Molecular FormulaC25H26ClFN2O3S2
Molecular Weight521.08 g/mol
Exact Mass520.11
IUPAC Name2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(Cl)cc1N(CC(=O)NCCCSCc1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26ClFN2O3S2/c1-19-8-11-21(26)16-24(19)29(34(31,32)23-6-3-2-4-7-23)17-25(30)28-14-5-15-33-18-20-9-12-22(27)13-10-20/h2-4,6-13,16H,5,14-15,17-18H2,1H3,(H,28,30)
InChIKeyJLLLZZUXIYTSEV-UHFFFAOYSA-N
XLogP5.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.08
LogP ≤ 55.42
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-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43899247
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30176220
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-butylacetamide
CID 126120768
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30206601
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-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43893559
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(4-fluorophenyl)acetamide
CID 3611003
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43897828
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43893195
N-(2-benzylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 51342885
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30205045

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (CID 30207040) is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is Cc1ccc(Cl)cc1N(CC(=O)NCCCSCc1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is JLLLZZUXIYTSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O3S2/c1-19-8-11-21(26)16-24(19)29(34(31,32)23-6-3-2-4-7-23)17-25(30)28-14-5-15-33-18-20-9-12-22(27)13-10-20/h2-4,6-13,16H,5,14-15,17-18H2,1H3,(H,28,30).
What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 521.08 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30207040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).