(1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate

C20H24F3N3O4S — CID 22955855

IUPAC(1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)c2ccccn2)C(F)(F)F)c(C)c1
InChIInChI=1S/C20H24F3N3O4S/c1-4-26(5-2)15-9-10-16(14(3)12-15)25-19(27)30-17(20(21,22)23)13-31(28,29)18-8-6-7-11-24-18/h6-12,17H,4-5,13H2,1-3H3,(H,25,27)
InChIKeyOKHNOBJSOIQMEO-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.19
Rot. Bonds8

About (1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate

(1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22955855) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID22955855
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name(1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)c2ccccn2)C(F)(F)F)c(C)c1
InChIInChI=1S/C20H24F3N3O4S/c1-4-26(5-2)15-9-10-16(14(3)12-15)25-19(27)30-17(20(21,22)23)13-31(28,29)18-8-6-7-11-24-18/h6-12,17H,4-5,13H2,1-3H3,(H,25,27)
InChIKeyOKHNOBJSOIQMEO-UHFFFAOYSA-N
XLogP4.19
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of (1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22955855) is (1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)c2ccccn2)C(F)(F)F)c(C)c1.
What is the InChIKey of (1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is OKHNOBJSOIQMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O4S/c1-4-26(5-2)15-9-10-16(14(3)12-15)25-19(27)30-17(20(21,22)23)13-31(28,29)18-8-6-7-11-24-18/h6-12,17H,4-5,13H2,1-3H3,(H,25,27).
What are the key properties of (1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
(1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 459.49 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-pyridin-2-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22955855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).