3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide

C16H17F3N2O3S2 — CID 44568324

IUPAC3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide
SMILESCN(C)Cc1cc(S(N)(=O)=O)ccc1S(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O3S2/c1-21(2)10-11-9-14(26(20,23)24)7-8-15(11)25(22)13-5-3-12(4-6-13)16(17,18)19/h3-9H,10H2,1-2H3,(H2,20,23,24)
InChIKeyBPTUECTWLFZRON-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.58
Rot. Bonds5

About 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide

3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide (PubChem CID 44568324) has the molecular formula C16H17F3N2O3S2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide
PubChem CID44568324
Molecular FormulaC16H17F3N2O3S2
Molecular Weight406.45 g/mol
Exact Mass406.06
IUPAC Name3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide
SMILESCN(C)Cc1cc(S(N)(=O)=O)ccc1S(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O3S2/c1-21(2)10-11-9-14(26(20,23)24)7-8-15(11)25(22)13-5-3-12(4-6-13)16(17,18)19/h3-9H,10H2,1-2H3,(H2,20,23,24)
InChIKeyBPTUECTWLFZRON-UHFFFAOYSA-N
XLogP2.58
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide?
The IUPAC name of 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide (CID 44568324) is 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide is CN(C)Cc1cc(S(N)(=O)=O)ccc1S(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide?
The InChIKey is BPTUECTWLFZRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3S2/c1-21(2)10-11-9-14(26(20,23)24)7-8-15(11)25(22)13-5-3-12(4-6-13)16(17,18)19/h3-9H,10H2,1-2H3,(H2,20,23,24).
What are the key properties of 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide?
3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide has a molecular weight of 406.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide is sourced from PubChem (CID 44568324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).