N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide

C15H21FN2O5S2 — CID 113151002

IUPACN-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide
SMILESCN(C(=O)CN(Cc1ccc(F)cc1)S(C)(=O)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21FN2O5S2/c1-17(14-7-8-25(22,23)11-14)15(19)10-18(24(2,20)21)9-12-3-5-13(16)6-4-12/h3-6,14H,7-11H2,1-2H3
InChIKeyQJKYEEMDJGLMBM-UHFFFAOYSA-N
MW392.47 g/mol
LogP0.23
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide (PubChem CID 113151002) has the molecular formula C15H21FN2O5S2 and a molecular weight of 392.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide
PubChem CID113151002
Molecular FormulaC15H21FN2O5S2
Molecular Weight392.47 g/mol
Exact Mass392.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide
SMILESCN(C(=O)CN(Cc1ccc(F)cc1)S(C)(=O)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21FN2O5S2/c1-17(14-7-8-25(22,23)11-14)15(19)10-18(24(2,20)21)9-12-3-5-13(16)6-4-12/h3-6,14H,7-11H2,1-2H3
InChIKeyQJKYEEMDJGLMBM-UHFFFAOYSA-N
XLogP0.23
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113150439
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[methylsulfonyl(propyl)amino]acetamide
CID 113147502
N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide
CID 108997717
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[methylsulfonyl(pentyl)amino]acetamide
CID 113153415
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(N-methylsulfonylanilino)acetamide
CID 113153644
N-(1,1-dioxothiolan-3-yl)-3-[2-(4-fluorophenyl)ethylamino]-N-methylpropanamide
CID 109025084
N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide
CID 87013763
N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide
CID 110296558
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
CID 18817810
N-benzyl-2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-methylacetamide
CID 113152361
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[2-methylpropyl(methylsulfonyl)amino]propanamide
CID 113136861

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide (CID 113151002) is N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide is CN(C(=O)CN(Cc1ccc(F)cc1)S(C)(=O)=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide?
The InChIKey is QJKYEEMDJGLMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O5S2/c1-17(14-7-8-25(22,23)11-14)15(19)10-18(24(2,20)21)9-12-3-5-13(16)6-4-12/h3-6,14H,7-11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide has a molecular weight of 392.47 g/mol, XLogP of 0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide is sourced from PubChem (CID 113151002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).