N-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C25H27FN2O3S2 — CID 30270668

IUPACN-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCCCc1ccc(NC(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C25H27FN2O3S2/c1-3-4-6-19-9-11-21(12-10-19)27-25(29)18-28(22-8-5-7-20(26)17-22)33(30,31)24-15-13-23(32-2)14-16-24/h5,7-17H,3-4,6,18H2,1-2H3,(H,27,29)
InChIKeyMNTUTFJSOUNCBJ-UHFFFAOYSA-N
MW486.63 g/mol
LogP5.72
Rot. Bonds10

About N-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 30270668) has the molecular formula C25H27FN2O3S2 and a molecular weight of 486.63 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID30270668
Molecular FormulaC25H27FN2O3S2
Molecular Weight486.63 g/mol
Exact Mass486.14
IUPAC NameN-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCCCc1ccc(NC(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C25H27FN2O3S2/c1-3-4-6-19-9-11-21(12-10-19)27-25(29)18-28(22-8-5-7-20(26)17-22)33(30,31)24-15-13-23(32-2)14-16-24/h5,7-17H,3-4,6,18H2,1-2H3,(H,27,29)
InChIKeyMNTUTFJSOUNCBJ-UHFFFAOYSA-N
XLogP5.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 30266187
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-naphthalen-2-ylacetamide
CID 30259505
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(4-butylphenyl)acetamide
CID 21372628
N-(4-butylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4036531
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-pentan-2-ylacetamide
CID 43899996
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-propan-2-yloxyphenyl)acetamide
CID 30275792
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide
CID 30271609
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 30263816
N-(2-chlorophenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30258861
N-(2,4-dimethylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30258134
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43901288
N-(2-ethoxyphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30259950

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 30270668) is N-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCCCc1ccc(NC(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is MNTUTFJSOUNCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3S2/c1-3-4-6-19-9-11-21(12-10-19)27-25(29)18-28(22-8-5-7-20(26)17-22)33(30,31)24-15-13-23(32-2)14-16-24/h5,7-17H,3-4,6,18H2,1-2H3,(H,27,29).
What are the key properties of N-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 486.63 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 30270668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).