3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline

C11H10FN3O2S — CID 81193163

IUPAC3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)Cc2ncccn2)c(F)c1
InChIInChI=1S/C11H10FN3O2S/c12-9-6-8(13)2-3-10(9)18(16,17)7-11-14-4-1-5-15-11/h1-6H,7,13H2
InChIKeyRIDPTNDKJUIDHG-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.17
Rot. Bonds3

About 3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline

3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline (PubChem CID 81193163) has the molecular formula C11H10FN3O2S and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline
PubChem CID81193163
Molecular FormulaC11H10FN3O2S
Molecular Weight267.29 g/mol
Exact Mass267.05
IUPAC Name3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)Cc2ncccn2)c(F)c1
InChIInChI=1S/C11H10FN3O2S/c12-9-6-8(13)2-3-10(9)18(16,17)7-11-14-4-1-5-15-11/h1-6H,7,13H2
InChIKeyRIDPTNDKJUIDHG-UHFFFAOYSA-N
XLogP1.17
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(pyridin-2-ylmethylsulfonyl)aniline
CID 81192175
3-fluoro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline
CID 112651599
4-amino-2-fluorobenzenesulfonyl fluoride
CID 122164176
2-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzamide
CID 81185011
3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81192280
3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline
CID 81184842
3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline
CID 81184834
3-fluoro-4-hexylsulfonylaniline
CID 81191687
4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline
CID 81184857
3-fluoro-4-(2-thiophen-2-ylethylsulfonyl)aniline
CID 81193158
4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline
CID 81184831
2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone
CID 81185010

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline?
The IUPAC name of 3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline (CID 81193163) is 3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline.
What is the SMILES notation for 3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline?
The canonical SMILES for 3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline is Nc1ccc(S(=O)(=O)Cc2ncccn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline?
The InChIKey is RIDPTNDKJUIDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c12-9-6-8(13)2-3-10(9)18(16,17)7-11-14-4-1-5-15-11/h1-6H,7,13H2.
What are the key properties of 3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline?
3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline has a molecular weight of 267.29 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81193163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).