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

C14H13F3N2O4S2 — CID 49186446

IUPAC1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide
SMILESCNS(=O)(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H13F3N2O4S2/c1-18-24(20,21)12-6-3-7-13(9-12)25(22,23)19-11-5-2-4-10(8-11)14(15,16)17/h2-9,18-19H,1H3
InChIKeyOHFXTTLVYMWVPN-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.41
Rot. Bonds5

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

1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide (PubChem CID 49186446) has the molecular formula C14H13F3N2O4S2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide
PubChem CID49186446
Molecular FormulaC14H13F3N2O4S2
Molecular Weight394.40 g/mol
Exact Mass394.03
IUPAC Name1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide
SMILESCNS(=O)(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H13F3N2O4S2/c1-18-24(20,21)12-6-3-7-13(9-12)25(22,23)19-11-5-2-4-10(8-11)14(15,16)17/h2-9,18-19H,1H3
InChIKeyOHFXTTLVYMWVPN-UHFFFAOYSA-N
XLogP2.41
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 17424474
3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 4546210
3-N-(3-fluorophenyl)-1-N-methylbenzene-1,3-disulfonamide
CID 49186407
N-methyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide
CID 52838841
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3860471
N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1069109
N-methoxy-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 33101820
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3827333
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 3458292
N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 4875220
1-methyl-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]imidazole-4-sulfonamide
CID 166206509
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide?
The IUPAC name of 1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide (CID 49186446) is 1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide?
The canonical SMILES for 1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide is CNS(=O)(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide?
The InChIKey is OHFXTTLVYMWVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S2/c1-18-24(20,21)12-6-3-7-13(9-12)25(22,23)19-11-5-2-4-10(8-11)14(15,16)17/h2-9,18-19H,1H3.
What are the key properties of 1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide?
1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide has a molecular weight of 394.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 49186446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).