1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid

C20H21FN4O4S — CID 69122730

IUPAC1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid
SMILESCCc1cccc(CNS(N)(=O)=O)c1.O=C(O)c1cnc(-c2cccc(F)c2)nc1
InChIInChI=1S/C11H7FN2O2.C9H14N2O2S/c12-9-3-1-2-7(4-9)10-13-5-8(6-14-10)11(15)16;1-2-8-4-3-5-9(6-8)7-11-14(10,12)13/h1-6H,(H,15,16);3-6,11H,2,7H2,1H3,(H2,10,12,13)
InChIKeyGGIHIYQESATESB-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.52
Rot. Bonds6

About 1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid

1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid (PubChem CID 69122730) has the molecular formula C20H21FN4O4S and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid
PubChem CID69122730
Molecular FormulaC20H21FN4O4S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Name1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid
SMILESCCc1cccc(CNS(N)(=O)=O)c1.O=C(O)c1cnc(-c2cccc(F)c2)nc1
InChIInChI=1S/C11H7FN2O2.C9H14N2O2S/c12-9-3-1-2-7(4-9)10-13-5-8(6-14-10)11(15)16;1-2-8-4-3-5-9(6-8)7-11-14(10,12)13/h1-6H,(H,15,16);3-6,11H,2,7H2,1H3,(H2,10,12,13)
InChIKeyGGIHIYQESATESB-UHFFFAOYSA-N
XLogP2.52
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene
CID 69122712
1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid
CID 69163746
2-(3-fluorophenyl)-N-[[3-(2-methylpropylsulfamoyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 16666176
N-[[3-[[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]methyl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 16665710
2-(3-fluorophenyl)-N-[[3-(2-morpholin-4-ylethylsulfamoyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 16665633
3-[2-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid
CID 82384666
2-(3-fluorophenyl)-N-[[3-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 69282449
4-amino-2-(3-fluorophenyl)-N-methylpyrimidine-5-carboxamide
CID 83567185
2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide
CID 69122635
1-methyl-3-[(sulfamoylamino)methyl]benzene
CID 66917095
1-[2-(3-ethylphenyl)pyrimidin-5-yl]but-1-en-1-amine
CID 143740480
N-[(2R)-butan-2-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 95056530

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid (CID 69122730) is 1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid is CCc1cccc(CNS(N)(=O)=O)c1.O=C(O)c1cnc(-c2cccc(F)c2)nc1.
What is the InChIKey of 1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid?
The InChIKey is GGIHIYQESATESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O2.C9H14N2O2S/c12-9-3-1-2-7(4-9)10-13-5-8(6-14-10)11(15)16;1-2-8-4-3-5-9(6-8)7-11-14(10,12)13/h1-6H,(H,15,16);3-6,11H,2,7H2,1H3,(H2,10,12,13).
What are the key properties of 1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid?
1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid has a molecular weight of 432.48 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 69122730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).