4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C22H26F4N2O5S — CID 91800526

IUPAC4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)c(F)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25FN2O3S.C2HF3O2/c1-23(2)14-15-5-7-16(8-6-15)17-9-10-20(19(21)12-17)27(24,25)22-13-18-4-3-11-26-18;3-2(4,5)1(6)7/h5-10,12,18,22H,3-4,11,13-14H2,1-2H3;(H,6,7)
InChIKeyLUQWDIHJPURBIC-UHFFFAOYSA-N
MW506.52 g/mol
LogP3.64
Rot. Bonds7

About 4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 91800526) has the molecular formula C22H26F4N2O5S and a molecular weight of 506.52 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID91800526
Molecular FormulaC22H26F4N2O5S
Molecular Weight506.52 g/mol
Exact Mass506.15
IUPAC Name4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)c(F)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25FN2O3S.C2HF3O2/c1-23(2)14-15-5-7-16(8-6-15)17-9-10-20(19(21)12-17)27(24,25)22-13-18-4-3-11-26-18;3-2(4,5)1(6)7/h5-10,12,18,22H,3-4,11,13-14H2,1-2H3;(H,6,7)
InChIKeyLUQWDIHJPURBIC-UHFFFAOYSA-N
XLogP3.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 91800526) is 4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CN(C)Cc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)c(F)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is LUQWDIHJPURBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3S.C2HF3O2/c1-23(2)14-15-5-7-16(8-6-15)17-9-10-20(19(21)12-17)27(24,25)22-13-18-4-3-11-26-18;3-2(4,5)1(6)7/h5-10,12,18,22H,3-4,11,13-14H2,1-2H3;(H,6,7).
What are the key properties of 4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 506.52 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91800526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).