2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

C16H18N4O5S2 — CID 40588060

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C16H18N4O5S2/c21-15(10-12-6-9-26(22,23)11-12)19-13-2-4-14(5-3-13)27(24,25)20-16-17-7-1-8-18-16/h1-5,7-8,12H,6,9-11H2,(H,19,21)(H,17,18,20)/t12-/m0/s1
InChIKeyUONMKAXRFULQNA-LBPRGKRZSA-N
MW410.48 g/mol
LogP1.04
Rot. Bonds6

About 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 40588060) has the molecular formula C16H18N4O5S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
PubChem CID40588060
Molecular FormulaC16H18N4O5S2
Molecular Weight410.48 g/mol
Exact Mass410.07
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C16H18N4O5S2/c21-15(10-12-6-9-26(22,23)11-12)19-13-2-4-14(5-3-13)27(24,25)20-16-17-7-1-8-18-16/h1-5,7-8,12H,6,9-11H2,(H,19,21)(H,17,18,20)/t12-/m0/s1
InChIKeyUONMKAXRFULQNA-LBPRGKRZSA-N
XLogP1.04
TPSA135.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3S)-1,1-dioxothiolan-3-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 9188283
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]acetamide
CID 9474862
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 9328428
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 42335959
2-methoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 700857
2-(1,1-dioxothiolan-3-yl)-N-(6-piperidin-1-yl-3-pyridinyl)acetamide
CID 71943578
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (CID 40588060) is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The InChIKey is UONMKAXRFULQNA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O5S2/c21-15(10-12-6-9-26(22,23)11-12)19-13-2-4-14(5-3-13)27(24,25)20-16-17-7-1-8-18-16/h1-5,7-8,12H,6,9-11H2,(H,19,21)(H,17,18,20)/t12-/m0/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 410.48 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 40588060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).