4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide

C20H17ClF3NO2S — CID 18933850

IUPAC4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(C(F)(F)F)c3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H17ClF3NO2S/c21-18-6-3-13(9-17(18)20(22,23)24)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)28(25,26)27/h1-6,9H,7-8,10-11H2,(H2,25,26,27)
InChIKeyAKURRKJKXARCMR-UHFFFAOYSA-N
MW427.88 g/mol
LogP5.49
Rot. Bonds3

About 4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide

4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide (PubChem CID 18933850) has the molecular formula C20H17ClF3NO2S and a molecular weight of 427.88 g/mol. Its IUPAC name is 4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
PubChem CID18933850
Molecular FormulaC20H17ClF3NO2S
Molecular Weight427.88 g/mol
Exact Mass427.06
IUPAC Name4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(C(F)(F)F)c3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H17ClF3NO2S/c21-18-6-3-13(9-17(18)20(22,23)24)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)28(25,26)27/h1-6,9H,7-8,10-11H2,(H2,25,26,27)
InChIKeyAKURRKJKXARCMR-UHFFFAOYSA-N
XLogP5.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18934050
4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18933800
6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18934062
4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide
CID 18933691
6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane
CID 142174476
6-(4-chloro-3-fluorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18933750
4-[6-(4-methylphenyl)spiro[3.4]oct-6-en-7-yl]benzenesulfonamide
CID 18934094
4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370357
4-[4,4-bis(fluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide
CID 22917521
4-[6-(2,3,4-trichloro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 67570681
6-[5-(4-methylphenyl)spiro[2.4]hept-5-en-6-yl]pyridine-3-sulfonamide
CID 18933712
1,2-dichloro-4-[4-chloro-3-(trifluoromethyl)phenyl]benzene
CID 118805005

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide (CID 18933850) is 4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(C(F)(F)F)c3)CC3(CC3)C2)cc1.
What is the InChIKey of 4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The InChIKey is AKURRKJKXARCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO2S/c21-18-6-3-13(9-17(18)20(22,23)24)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)28(25,26)27/h1-6,9H,7-8,10-11H2,(H2,25,26,27).
What are the key properties of 4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide has a molecular weight of 427.88 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide is sourced from PubChem (CID 18933850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).