2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate

C20H24F3N3O4S — CID 22964747

IUPAC2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)c(C)c1
InChIInChI=1S/C20H24F3N3O4S/c1-4-26(5-2)16-7-8-17(14(3)12-16)25-19(27)30-10-11-31(28,29)18-9-6-15(13-24-18)20(21,22)23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,25,27)
InChIKeyNWTLYYVKYRYGDF-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.28
Rot. Bonds8

About 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate

2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22964747) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID22964747
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)c(C)c1
InChIInChI=1S/C20H24F3N3O4S/c1-4-26(5-2)16-7-8-17(14(3)12-16)25-19(27)30-10-11-31(28,29)18-9-6-15(13-24-18)20(21,22)23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,25,27)
InChIKeyNWTLYYVKYRYGDF-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
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 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22964747) is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)c(C)c1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is NWTLYYVKYRYGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O4S/c1-4-26(5-2)16-7-8-17(14(3)12-16)25-19(27)30-10-11-31(28,29)18-9-6-15(13-24-18)20(21,22)23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,25,27).
What are the key properties of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 459.49 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22964747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).