4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide

C21H25F3N2O4S — CID 24616283

IUPAC4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCCC(=O)NC(C)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H25F3N2O4S/c1-15(16-6-4-7-17(14-16)21(22,23)24)25-20(27)8-5-13-26(2)31(28,29)19-11-9-18(30-3)10-12-19/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,25,27)
InChIKeyOPIOOVQDHKBABC-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.99
Rot. Bonds9

About 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide

4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide (PubChem CID 24616283) has the molecular formula C21H25F3N2O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
PubChem CID24616283
Molecular FormulaC21H25F3N2O4S
Molecular Weight458.50 g/mol
Exact Mass458.15
IUPAC Name4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCCC(=O)NC(C)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H25F3N2O4S/c1-15(16-6-4-7-17(14-16)21(22,23)24)25-20(27)8-5-13-26(2)31(28,29)19-11-9-18(30-3)10-12-19/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,25,27)
InChIKeyOPIOOVQDHKBABC-UHFFFAOYSA-N
XLogP3.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
CID 18145083
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
CID 42029597
4-[benzenesulfonyl(methyl)amino]-N-(1-phenylethyl)butanamide
CID 132654297
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46655665
N-[1-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46806846
N-[1-[3-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 78778424
2-(4-methoxyphenyl)sulfanyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 17475687
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxyphenyl)propyl]butanamide
CID 55371906
4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 43001289
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 125058379
3-[(4-ethoxyphenyl)sulfonylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 112763941
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 60535017

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
The IUPAC name of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide (CID 24616283) is 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
The canonical SMILES for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide is COc1ccc(S(=O)(=O)N(C)CCCC(=O)NC(C)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
The InChIKey is OPIOOVQDHKBABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4S/c1-15(16-6-4-7-17(14-16)21(22,23)24)25-20(27)8-5-13-26(2)31(28,29)19-11-9-18(30-3)10-12-19/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,25,27).
What are the key properties of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide has a molecular weight of 458.50 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide is sourced from PubChem (CID 24616283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).