4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile

C18H17F3N2O3S — CID 158556152

IUPAC4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile
SMILESCC(C)(C(F)(F)F)S(=O)(=O)c1c(C#N)ccc(NCc2ccccc2)c1O
InChIInChI=1S/C18H17F3N2O3S/c1-17(2,18(19,20)21)27(25,26)16-13(10-22)8-9-14(15(16)24)23-11-12-6-4-3-5-7-12/h3-9,23-24H,11H2,1-2H3
InChIKeyHQHZCHQBJBJOHX-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.99
Rot. Bonds5

About 4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile

4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile (PubChem CID 158556152) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is 4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile
PubChem CID158556152
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile
SMILESCC(C)(C(F)(F)F)S(=O)(=O)c1c(C#N)ccc(NCc2ccccc2)c1O
InChIInChI=1S/C18H17F3N2O3S/c1-17(2,18(19,20)21)27(25,26)16-13(10-22)8-9-14(15(16)24)23-11-12-6-4-3-5-7-12/h3-9,23-24H,11H2,1-2H3
InChIKeyHQHZCHQBJBJOHX-UHFFFAOYSA-N
XLogP3.99
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile?
The IUPAC name of 4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile (CID 158556152) is 4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile is CC(C)(C(F)(F)F)S(=O)(=O)c1c(C#N)ccc(NCc2ccccc2)c1O.
What is the InChIKey of 4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile?
The InChIKey is HQHZCHQBJBJOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c1-17(2,18(19,20)21)27(25,26)16-13(10-22)8-9-14(15(16)24)23-11-12-6-4-3-5-7-12/h3-9,23-24H,11H2,1-2H3.
What are the key properties of 4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile?
4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile has a molecular weight of 398.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-3-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylbenzonitrile is sourced from PubChem (CID 158556152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).