2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide

C28H32FN3O4S — CID 43898806

IUPAC2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCCC(C)C3)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H32FN3O4S/c1-21-4-3-17-31(19-21)24-9-5-22(6-10-24)18-30-28(33)20-32(25-11-7-23(29)8-12-25)37(34,35)27-15-13-26(36-2)14-16-27/h5-16,21H,3-4,17-20H2,1-2H3,(H,30,33)
InChIKeyUGOXZGOHXDMBFP-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.58
Rot. Bonds9

About 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide

2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (PubChem CID 43898806) has the molecular formula C28H32FN3O4S and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
PubChem CID43898806
Molecular FormulaC28H32FN3O4S
Molecular Weight525.65 g/mol
Exact Mass525.21
IUPAC Name2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCCC(C)C3)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H32FN3O4S/c1-21-4-3-17-31(19-21)24-9-5-22(6-10-24)18-30-28(33)20-32(25-11-7-23(29)8-12-25)37(34,35)27-15-13-26(36-2)14-16-27/h5-16,21H,3-4,17-20H2,1-2H3,(H,30,33)
InChIKeyUGOXZGOHXDMBFP-UHFFFAOYSA-N
XLogP4.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43897064
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43893722
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43894977
2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43897366
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43894747
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43893293
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43896080
1-(4-methoxyphenyl)sulfonyl-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 133167706
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767193
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767630
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519754
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43898689

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (CID 43898806) is 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCCC(C)C3)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
The InChIKey is UGOXZGOHXDMBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4S/c1-21-4-3-17-31(19-21)24-9-5-22(6-10-24)18-30-28(33)20-32(25-11-7-23(29)8-12-25)37(34,35)27-15-13-26(36-2)14-16-27/h5-16,21H,3-4,17-20H2,1-2H3,(H,30,33).
What are the key properties of 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide has a molecular weight of 525.65 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 43898806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).