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

C18H16ClF6NO4S2 — CID 88932772

IUPAC2-chloro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF6NO4S2/c1-16(2,31(27,28)13-5-3-4-11(8-13)17(20,21)22)10-26-32(29,30)15-7-6-12(9-14(15)19)18(23,24)25/h3-9,26H,10H2,1-2H3
InChIKeyBWOFDZJPLRCDKV-UHFFFAOYSA-N
MW523.90 g/mol
LogP4.91
Rot. Bonds6

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

2-chloro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 88932772) has the molecular formula C18H16ClF6NO4S2 and a molecular weight of 523.90 g/mol. Its IUPAC name is 2-chloro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID88932772
Molecular FormulaC18H16ClF6NO4S2
Molecular Weight523.90 g/mol
Exact Mass523.01
IUPAC Name2-chloro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF6NO4S2/c1-16(2,31(27,28)13-5-3-4-11(8-13)17(20,21)22)10-26-32(29,30)15-7-6-12(9-14(15)19)18(23,24)25/h3-9,26H,10H2,1-2H3
InChIKeyBWOFDZJPLRCDKV-UHFFFAOYSA-N
XLogP4.91
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.90
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-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide (CID 88932772) is 2-chloro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide is CC(C)(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BWOFDZJPLRCDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF6NO4S2/c1-16(2,31(27,28)13-5-3-4-11(8-13)17(20,21)22)10-26-32(29,30)15-7-6-12(9-14(15)19)18(23,24)25/h3-9,26H,10H2,1-2H3.
What are the key properties of 2-chloro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 523.90 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-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 88932772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).