propan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate

C24H19F3N2O7S — CID 2910949

IUPACpropan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate
SMILESCC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)ccc1O
InChIInChI=1S/C24H19F3N2O7S/c1-11(2)36-23(33)20(21(31)24(25,26)27)15-10-12(6-8-17(15)30)29-37(34,35)18-9-7-16-19-13(18)4-3-5-14(19)22(32)28-16/h3-11,20,29-30H,1-2H3,(H,28,32)
InChIKeyBZVZRYWYQOOOPB-UHFFFAOYSA-N
MW536.48 g/mol
LogP4.08
Rot. Bonds7

About propan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate

propan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate (PubChem CID 2910949) has the molecular formula C24H19F3N2O7S and a molecular weight of 536.48 g/mol. Its IUPAC name is propan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate
PubChem CID2910949
Molecular FormulaC24H19F3N2O7S
Molecular Weight536.48 g/mol
Exact Mass536.09
IUPAC Namepropan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate
SMILESCC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)ccc1O
InChIInChI=1S/C24H19F3N2O7S/c1-11(2)36-23(33)20(21(31)24(25,26)27)15-10-12(6-8-17(15)30)29-37(34,35)18-9-7-16-19-13(18)4-3-5-14(19)22(32)28-16/h3-11,20,29-30H,1-2H3,(H,28,32)
InChIKeyBZVZRYWYQOOOPB-UHFFFAOYSA-N
XLogP4.08
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.48
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate?
The IUPAC name of propan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate (CID 2910949) is propan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate.
What is the SMILES notation for propan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate?
The canonical SMILES for propan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate is CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)ccc1O.
What is the InChIKey of propan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate?
The InChIKey is BZVZRYWYQOOOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O7S/c1-11(2)36-23(33)20(21(31)24(25,26)27)15-10-12(6-8-17(15)30)29-37(34,35)18-9-7-16-19-13(18)4-3-5-14(19)22(32)28-16/h3-11,20,29-30H,1-2H3,(H,28,32).
What are the key properties of propan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate?
propan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate has a molecular weight of 536.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,4,4-trifluoro-2-[2-hydroxy-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]phenyl]-3-oxobutanoate is sourced from PubChem (CID 2910949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).