N-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide

C16H19F3N2O5S2 — CID 6599166

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESC=CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H19F3N2O5S2/c1-2-8-21(10-15(22)20-12-7-9-27(23,24)11-12)28(25,26)14-6-4-3-5-13(14)16(17,18)19/h2-6,12H,1,7-11H2,(H,20,22)/t12-/m0/s1
InChIKeyNMJWCRDHPKMZIS-LBPRGKRZSA-N
MW440.47 g/mol
LogP1.19
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide (PubChem CID 6599166) has the molecular formula C16H19F3N2O5S2 and a molecular weight of 440.47 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide
PubChem CID6599166
Molecular FormulaC16H19F3N2O5S2
Molecular Weight440.47 g/mol
Exact Mass440.07
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide
SMILESC=CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H19F3N2O5S2/c1-2-8-21(10-15(22)20-12-7-9-27(23,24)11-12)28(25,26)14-6-4-3-5-13(14)16(17,18)19/h2-6,12H,1,7-11H2,(H,20,22)/t12-/m0/s1
InChIKeyNMJWCRDHPKMZIS-LBPRGKRZSA-N
XLogP1.19
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide (CID 6599166) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide is C=CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
The InChIKey is NMJWCRDHPKMZIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19F3N2O5S2/c1-2-8-21(10-15(22)20-12-7-9-27(23,24)11-12)28(25,26)14-6-4-3-5-13(14)16(17,18)19/h2-6,12H,1,7-11H2,(H,20,22)/t12-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide has a molecular weight of 440.47 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide is sourced from PubChem (CID 6599166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).