2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide

C26H29FN2O3S2 — CID 30242959

IUPAC2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESCc1cccc(N(CC(=O)NCCCSCc2ccccc2F)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C26H29FN2O3S2/c1-20-10-8-15-25(21(20)2)29(34(31,32)23-12-4-3-5-13-23)18-26(30)28-16-9-17-33-19-22-11-6-7-14-24(22)27/h3-8,10-15H,9,16-19H2,1-2H3,(H,28,30)
InChIKeyDCQAXCMEBYOCER-UHFFFAOYSA-N
MW500.66 g/mol
LogP5.08
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide

2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30242959) has the molecular formula C26H29FN2O3S2 and a molecular weight of 500.66 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID30242959
Molecular FormulaC26H29FN2O3S2
Molecular Weight500.66 g/mol
Exact Mass500.16
IUPAC Name2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESCc1cccc(N(CC(=O)NCCCSCc2ccccc2F)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C26H29FN2O3S2/c1-20-10-8-15-25(21(20)2)29(34(31,32)23-12-4-3-5-13-23)18-26(30)28-16-9-17-33-19-22-11-6-7-14-24(22)27/h3-8,10-15H,9,16-19H2,1-2H3,(H,28,30)
InChIKeyDCQAXCMEBYOCER-UHFFFAOYSA-N
XLogP5.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.08
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)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30203029
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30206601
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174835
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30212193
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242201
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2899413
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 30228683
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43892636
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43896531
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30216468
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30207040

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide (CID 30242959) is 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide is Cc1cccc(N(CC(=O)NCCCSCc2ccccc2F)S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is DCQAXCMEBYOCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3S2/c1-20-10-8-15-25(21(20)2)29(34(31,32)23-12-4-3-5-13-23)18-26(30)28-16-9-17-33-19-22-11-6-7-14-24(22)27/h3-8,10-15H,9,16-19H2,1-2H3,(H,28,30).
What are the key properties of 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide?
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 500.66 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30242959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).