N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide

C23H27F6NO4S2 — CID 102339806

IUPACN-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(C)C)c1
InChIInChI=1S/C23H27F6NO4S2/c1-12(2)15-7-19(13(3)4)21(20(8-15)14(5)6)36(33,34)30-35(31,32)18-10-16(22(24,25)26)9-17(11-18)23(27,28)29/h7-14,30H,1-6H3
InChIKeyWKGMASWJPVHQRR-UHFFFAOYSA-N
MW559.59 g/mol
LogP6.76
Rot. Bonds7

About N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 102339806) has the molecular formula C23H27F6NO4S2 and a molecular weight of 559.59 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID102339806
Molecular FormulaC23H27F6NO4S2
Molecular Weight559.59 g/mol
Exact Mass559.13
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(C)C)c1
InChIInChI=1S/C23H27F6NO4S2/c1-12(2)15-7-19(13(3)4)21(20(8-15)14(5)6)36(33,34)30-35(31,32)18-10-16(22(24,25)26)9-17(11-18)23(27,28)29/h7-14,30H,1-6H3
InChIKeyWKGMASWJPVHQRR-UHFFFAOYSA-N
XLogP6.76
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol
CID 171100231
N-methylmethanesulfonamide;N-methyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 123143002
N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 595703
2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide
CID 84819712
N-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium
CID 172696489
3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid
CID 25036140
N-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2804037
1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene
CID 146412406
N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 167364853
N-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 162366533
lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 3436267

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 102339806) is N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(C)C)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is WKGMASWJPVHQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F6NO4S2/c1-12(2)15-7-19(13(3)4)21(20(8-15)14(5)6)36(33,34)30-35(31,32)18-10-16(22(24,25)26)9-17(11-18)23(27,28)29/h7-14,30H,1-6H3.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 559.59 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 102339806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).