1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide

C22H12F12N2O4S2 — CID 58173848

IUPAC1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide
SMILESO=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H12F12N2O4S2/c23-19(24,25)11-4-12(20(26,27)28)7-15(6-11)35-41(37,38)17-2-1-3-18(10-17)42(39,40)36-16-8-13(21(29,30)31)5-14(9-16)22(32,33)34/h1-10,35-36H
InChIKeyPCIIQKGOOWAGMD-UHFFFAOYSA-N
MW660.46 g/mol
LogP7.36
Rot. Bonds6

About 1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide

1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide (PubChem CID 58173848) has the molecular formula C22H12F12N2O4S2 and a molecular weight of 660.46 g/mol. Its IUPAC name is 1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide
PubChem CID58173848
Molecular FormulaC22H12F12N2O4S2
Molecular Weight660.46 g/mol
Exact Mass660.00
IUPAC Name1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide
SMILESO=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H12F12N2O4S2/c23-19(24,25)11-4-12(20(26,27)28)7-15(6-11)35-41(37,38)17-2-1-3-18(10-17)42(39,40)36-16-8-13(21(29,30)31)5-14(9-16)22(32,33)34/h1-10,35-36H
InChIKeyPCIIQKGOOWAGMD-UHFFFAOYSA-N
XLogP7.36
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.46
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide?
The IUPAC name of 1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide (CID 58173848) is 1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide?
The canonical SMILES for 1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide is O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide?
The InChIKey is PCIIQKGOOWAGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F12N2O4S2/c23-19(24,25)11-4-12(20(26,27)28)7-15(6-11)35-41(37,38)17-2-1-3-18(10-17)42(39,40)36-16-8-13(21(29,30)31)5-14(9-16)22(32,33)34/h1-10,35-36H.
What are the key properties of 1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide?
1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide has a molecular weight of 660.46 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 58173848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).