1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene

C18H17F6N3O3S — CID 123383705

IUPAC1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene
SMILESCCC(NC(=O)NN(c1ccc(-c2ccccc2)cc1)S(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H17F6N3O3S/c1-2-16(17(19,20)21,18(22,23)24)25-15(28)26-27(31(29)30)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,29,30)(H2,25,26,28)
InChIKeyPNOMLELRTDAJDY-UHFFFAOYSA-N
MW469.41 g/mol
LogP4.78
Rot. Bonds6

About 1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene

1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene (PubChem CID 123383705) has the molecular formula C18H17F6N3O3S and a molecular weight of 469.41 g/mol. Its IUPAC name is 1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene.

Molecular Properties

Compound Name1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene
PubChem CID123383705
Molecular FormulaC18H17F6N3O3S
Molecular Weight469.41 g/mol
Exact Mass469.09
IUPAC Name1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene
SMILESCCC(NC(=O)NN(c1ccc(-c2ccccc2)cc1)S(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H17F6N3O3S/c1-2-16(17(19,20)21,18(22,23)24)25-15(28)26-27(31(29)30)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,29,30)(H2,25,26,28)
InChIKeyPNOMLELRTDAJDY-UHFFFAOYSA-N
XLogP4.78
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene?
The IUPAC name of 1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene (CID 123383705) is 1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene.
What is the SMILES notation for 1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene?
The canonical SMILES for 1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene is CCC(NC(=O)NN(c1ccc(-c2ccccc2)cc1)S(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene?
The InChIKey is PNOMLELRTDAJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O3S/c1-2-16(17(19,20)21,18(22,23)24)25-15(28)26-27(31(29)30)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,29,30)(H2,25,26,28).
What are the key properties of 1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene?
1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene has a molecular weight of 469.41 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[sulfino-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamoylamino]amino]benzene is sourced from PubChem (CID 123383705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).