4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene

C16H14F3N2O4S2- — CID 173483596

IUPAC4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene
SMILESCc1ccc(N(C=Cc2cccc(C(F)(F)F)c2)S(=O)[O-])c(S(N)(=O)=O)c1
InChIInChI=1S/C16H15F3N2O4S2/c1-11-5-6-14(15(9-11)27(20,24)25)21(26(22)23)8-7-12-3-2-4-13(10-12)16(17,18)19/h2-10H,1H3,(H,22,23)(H2,20,24,25)/p-1
InChIKeyVEBCHUATOARPSU-UHFFFAOYSA-M
MW419.43 g/mol
LogP2.93
Rot. Bonds5

About 4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene

4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene (PubChem CID 173483596) has the molecular formula C16H14F3N2O4S2- and a molecular weight of 419.43 g/mol. Its IUPAC name is 4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene.

Molecular Properties

Compound Name4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene
PubChem CID173483596
Molecular FormulaC16H14F3N2O4S2-
Molecular Weight419.43 g/mol
Exact Mass419.04
IUPAC Name4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene
SMILESCc1ccc(N(C=Cc2cccc(C(F)(F)F)c2)S(=O)[O-])c(S(N)(=O)=O)c1
InChIInChI=1S/C16H15F3N2O4S2/c1-11-5-6-14(15(9-11)27(20,24)25)21(26(22)23)8-7-12-3-2-4-13(10-12)16(17,18)19/h2-10H,1H3,(H,22,23)(H2,20,24,25)/p-1
InChIKeyVEBCHUATOARPSU-UHFFFAOYSA-M
XLogP2.93
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene?
The IUPAC name of 4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene (CID 173483596) is 4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene.
What is the SMILES notation for 4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene?
The canonical SMILES for 4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene is Cc1ccc(N(C=Cc2cccc(C(F)(F)F)c2)S(=O)[O-])c(S(N)(=O)=O)c1.
What is the InChIKey of 4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene?
The InChIKey is VEBCHUATOARPSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15F3N2O4S2/c1-11-5-6-14(15(9-11)27(20,24)25)21(26(22)23)8-7-12-3-2-4-13(10-12)16(17,18)19/h2-10H,1H3,(H,22,23)(H2,20,24,25)/p-1.
What are the key properties of 4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene?
4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene has a molecular weight of 419.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-sulfamoyl-1-[sulfinato-[2-[3-(trifluoromethyl)phenyl]ethenyl]amino]benzene is sourced from PubChem (CID 173483596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).