2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

C15H16F6N2O5S2 — CID 42961132

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F6N2O5S2/c1-23(7-13(24)22-11-2-3-29(25,26)8-11)30(27,28)12-5-9(14(16,17)18)4-10(6-12)15(19,20)21/h4-6,11H,2-3,7-8H2,1H3,(H,22,24)
InChIKeyBBQJJMQXNCUGMS-UHFFFAOYSA-N
MW482.42 g/mol
LogP1.65
Rot. Bonds5

About 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 42961132) has the molecular formula C15H16F6N2O5S2 and a molecular weight of 482.42 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID42961132
Molecular FormulaC15H16F6N2O5S2
Molecular Weight482.42 g/mol
Exact Mass482.04
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F6N2O5S2/c1-23(7-13(24)22-11-2-3-29(25,26)8-11)30(27,28)12-5-9(14(16,17)18)4-10(6-12)15(19,20)21/h4-6,11H,2-3,7-8H2,1H3,(H,22,24)
InChIKeyBBQJJMQXNCUGMS-UHFFFAOYSA-N
XLogP1.65
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 78544557
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 30789083
2-[N-acetyl-4-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113175285
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-cyclopropylacetamide
CID 28536702
2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 116791527
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18274802
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 61232030
2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838279
N-(1,1-dioxothiolan-3-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 45147569
2-[N-(dimethylsulfamoyl)-4-methylanilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 50807992
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771301

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 42961132) is 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is CN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is BBQJJMQXNCUGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6N2O5S2/c1-23(7-13(24)22-11-2-3-29(25,26)8-11)30(27,28)12-5-9(14(16,17)18)4-10(6-12)15(19,20)21/h4-6,11H,2-3,7-8H2,1H3,(H,22,24).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 482.42 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 42961132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).