N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine

C28H26FNO5S2 — CID 21035279

IUPACN-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine
SMILESCOc1ccc(S(=O)(=O)c2ccc(C(C)NCc3ccccc3)cc2)c(S(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C28H26FNO5S2/c1-20(30-19-21-8-4-3-5-9-21)22-12-15-24(16-13-22)36(31,32)27-17-14-23(35-2)18-28(27)37(33,34)26-11-7-6-10-25(26)29/h3-18,20,30H,19H2,1-2H3
InChIKeyCWPKJDIFROQHGU-UHFFFAOYSA-N
MW539.65 g/mol
LogP5.35
Rot. Bonds9

About N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine

N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine (PubChem CID 21035279) has the molecular formula C28H26FNO5S2 and a molecular weight of 539.65 g/mol. Its IUPAC name is N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine
PubChem CID21035279
Molecular FormulaC28H26FNO5S2
Molecular Weight539.65 g/mol
Exact Mass539.12
IUPAC NameN-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine
SMILESCOc1ccc(S(=O)(=O)c2ccc(C(C)NCc3ccccc3)cc2)c(S(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C28H26FNO5S2/c1-20(30-19-21-8-4-3-5-9-21)22-12-15-24(16-13-22)36(31,32)27-17-14-23(35-2)18-28(27)37(33,34)26-11-7-6-10-25(26)29/h3-18,20,30H,19H2,1-2H3
InChIKeyCWPKJDIFROQHGU-UHFFFAOYSA-N
XLogP5.35
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene
CID 10345941
N-[1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]propanamide
CID 21035273
N-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 10077551
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81371436
(1R)-N-[(2-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 96930071
1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
CID 21035180
2,6-difluoro-4-[[1-(4-methoxyphenyl)ethylamino]methyl]phenol
CID 79831415
1-(4-methoxyphenyl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103792828
N-[(3-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43221152
(1R)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 28738276
N-benzyl-2-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18890234
[4-[2-(4-chlorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]methanamine
CID 142805303

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine?
The IUPAC name of N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine (CID 21035279) is N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine.
What is the SMILES notation for N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine?
The canonical SMILES for N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine is COc1ccc(S(=O)(=O)c2ccc(C(C)NCc3ccccc3)cc2)c(S(=O)(=O)c2ccccc2F)c1.
What is the InChIKey of N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine?
The InChIKey is CWPKJDIFROQHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO5S2/c1-20(30-19-21-8-4-3-5-9-21)22-12-15-24(16-13-22)36(31,32)27-17-14-23(35-2)18-28(27)37(33,34)26-11-7-6-10-25(26)29/h3-18,20,30H,19H2,1-2H3.
What are the key properties of N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine?
N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine has a molecular weight of 539.65 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine is sourced from PubChem (CID 21035279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).