3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide

C16H13Cl2F3N2O4S2 — CID 57378424

IUPAC3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide
SMILESNC(=O)CCS(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H13Cl2F3N2O4S2/c17-9-1-4-14(28(25)6-5-15(22)24)13(7-9)23-29(26,27)10-2-3-12(18)11(8-10)16(19,20)21/h1-4,7-8,23H,5-6H2,(H2,22,24)
InChIKeyVFWGYJHDYBIKHV-UHFFFAOYSA-N
MW489.32 g/mol
LogP3.80
Rot. Bonds7

About 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide

3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide (PubChem CID 57378424) has the molecular formula C16H13Cl2F3N2O4S2 and a molecular weight of 489.32 g/mol. Its IUPAC name is 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide.

Molecular Properties

Compound Name3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide
PubChem CID57378424
Molecular FormulaC16H13Cl2F3N2O4S2
Molecular Weight489.32 g/mol
Exact Mass487.96
IUPAC Name3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide
SMILESNC(=O)CCS(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H13Cl2F3N2O4S2/c17-9-1-4-14(28(25)6-5-15(22)24)13(7-9)23-29(26,27)10-2-3-12(18)11(8-10)16(19,20)21/h1-4,7-8,23H,5-6H2,(H2,22,24)
InChIKeyVFWGYJHDYBIKHV-UHFFFAOYSA-N
XLogP3.80
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US9663460, Example 1
CID 57378320
US9663460, Example 2
CID 57378321
4-chloro-N-[5-chloro-2-(methylthio)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 57378322
4-chloro-N-[5-chloro-2-(isopropylthio)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 57378323
US9663460, Example 15
CID 57378423
US9663460, Example 17
CID 57378425
4-chloro-N-{5-chloro-2-[(3-hydroxycyclopentyl)sulfinyl]phenyl}-3-(trifluoromethyl)benzenesulfonamide
CID 57378524
4-chloro-N-[5-chloro-2-(ethylthio)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 57378525
US9663460, Example 25
CID 57378526
US9663460, Example 27
CID 57378527
US9663460, Example 28
CID 57378528
US9663460, Example 41
CID 57378761

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide?
The IUPAC name of 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide (CID 57378424) is 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide.
What is the SMILES notation for 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide?
The canonical SMILES for 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide is NC(=O)CCS(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide?
The InChIKey is VFWGYJHDYBIKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2O4S2/c17-9-1-4-14(28(25)6-5-15(22)24)13(7-9)23-29(26,27)10-2-3-12(18)11(8-10)16(19,20)21/h1-4,7-8,23H,5-6H2,(H2,22,24).
What are the key properties of 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide?
3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide has a molecular weight of 489.32 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylpropanamide is sourced from PubChem (CID 57378424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).