N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide

C26H29FN2O4S2 — CID 30228683

IUPACN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2F)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H29FN2O4S2/c1-20-8-10-22(11-9-20)29(35(31,32)24-14-12-23(33-2)13-15-24)18-26(30)28-16-5-17-34-19-21-6-3-4-7-25(21)27/h3-4,6-15H,5,16-19H2,1-2H3,(H,28,30)
InChIKeyLFHZCEJHQUTAOU-UHFFFAOYSA-N
MW516.66 g/mol
LogP4.78
Rot. Bonds12

About N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide

N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide (PubChem CID 30228683) has the molecular formula C26H29FN2O4S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
PubChem CID30228683
Molecular FormulaC26H29FN2O4S2
Molecular Weight516.66 g/mol
Exact Mass516.16
IUPAC NameN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2F)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H29FN2O4S2/c1-20-8-10-22(11-9-20)29(35(31,32)24-14-12-23(33-2)13-15-24)18-26(30)28-16-5-17-34-19-21-6-3-4-7-25(21)27/h3-4,6-15H,5,16-19H2,1-2H3,(H,28,30)
InChIKeyLFHZCEJHQUTAOU-UHFFFAOYSA-N
XLogP4.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 53280530
N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30228980
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897049
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 30272225
2-(N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126031178
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43881238
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031312
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100559867
N-[(2-fluorophenyl)methyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 53279394
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2287556
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methylphenyl)methyl]acetamide
CID 1324576

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide (CID 30228683) is N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2F)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The InChIKey is LFHZCEJHQUTAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S2/c1-20-8-10-22(11-9-20)29(35(31,32)24-14-12-23(33-2)13-15-24)18-26(30)28-16-5-17-34-19-21-6-3-4-7-25(21)27/h3-4,6-15H,5,16-19H2,1-2H3,(H,28,30).
What are the key properties of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide?
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide has a molecular weight of 516.66 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide is sourced from PubChem (CID 30228683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).