2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide

C19H16ClF6NO4S2 — CID 88932605

IUPAC2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF6NO4S2/c20-16-9-13(19(24,25)26)4-5-17(16)33(30,31)27-10-11-6-15(7-11)32(28,29)14-3-1-2-12(8-14)18(21,22)23/h1-5,8-9,11,15,27H,6-7,10H2
InChIKeyKDPRNLYEPCLPPF-UHFFFAOYSA-N
MW535.92 g/mol
LogP4.91
Rot. Bonds6

About 2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide

2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide (PubChem CID 88932605) has the molecular formula C19H16ClF6NO4S2 and a molecular weight of 535.92 g/mol. Its IUPAC name is 2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide
PubChem CID88932605
Molecular FormulaC19H16ClF6NO4S2
Molecular Weight535.92 g/mol
Exact Mass535.01
IUPAC Name2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF6NO4S2/c20-16-9-13(19(24,25)26)4-5-17(16)33(30,31)27-10-11-6-15(7-11)32(28,29)14-3-1-2-12(8-14)18(21,22)23/h1-5,8-9,11,15,27H,6-7,10H2
InChIKeyKDPRNLYEPCLPPF-UHFFFAOYSA-N
XLogP4.91
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.92
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide (CID 88932605) is 2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide is O=S(=O)(NCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide?
The InChIKey is KDPRNLYEPCLPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF6NO4S2/c20-16-9-13(19(24,25)26)4-5-17(16)33(30,31)27-10-11-6-15(7-11)32(28,29)14-3-1-2-12(8-14)18(21,22)23/h1-5,8-9,11,15,27H,6-7,10H2.
What are the key properties of 2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide?
2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide has a molecular weight of 535.92 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide is sourced from PubChem (CID 88932605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).