1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene

C19H15F3N2O4S2 — CID 68876496

IUPAC1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene
SMILESNS(=O)(=O)c1ccccc1N(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)O
InChIInChI=1S/C19H15F3N2O4S2/c20-19(21,22)15-10-8-13(9-11-15)14-4-3-5-16(12-14)24(29(25)26)17-6-1-2-7-18(17)30(23,27)28/h1-12H,(H,25,26)(H2,23,27,28)
InChIKeyLXCZKDHIXHKCRS-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.29
Rot. Bonds5

About 1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene

1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene (PubChem CID 68876496) has the molecular formula C19H15F3N2O4S2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene.

Molecular Properties

Compound Name1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene
PubChem CID68876496
Molecular FormulaC19H15F3N2O4S2
Molecular Weight456.47 g/mol
Exact Mass456.04
IUPAC Name1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene
SMILESNS(=O)(=O)c1ccccc1N(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)O
InChIInChI=1S/C19H15F3N2O4S2/c20-19(21,22)15-10-8-13(9-11-15)14-4-3-5-16(12-14)24(29(25)26)17-6-1-2-7-18(17)30(23,27)28/h1-12H,(H,25,26)(H2,23,27,28)
InChIKeyLXCZKDHIXHKCRS-UHFFFAOYSA-N
XLogP4.29
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene?
The IUPAC name of 1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene (CID 68876496) is 1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene.
What is the SMILES notation for 1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene?
The canonical SMILES for 1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene is NS(=O)(=O)c1ccccc1N(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)O.
What is the InChIKey of 1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene?
The InChIKey is LXCZKDHIXHKCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4S2/c20-19(21,22)15-10-8-13(9-11-15)14-4-3-5-16(12-14)24(29(25)26)17-6-1-2-7-18(17)30(23,27)28/h1-12H,(H,25,26)(H2,23,27,28).
What are the key properties of 1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene?
1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene has a molecular weight of 456.47 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfamoyl-2-[N-sulfino-3-[4-(trifluoromethyl)phenyl]anilino]benzene is sourced from PubChem (CID 68876496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).