3-(azetidin-1-ylsulfonyl)aniline

C9H12N2O2S — CID 130546539

IUPAC3-(azetidin-1-ylsulfonyl)aniline
SMILESNc1cccc(S(=O)(=O)N2CCC2)c1
InChIInChI=1S/C9H12N2O2S/c10-8-3-1-4-9(7-8)14(12,13)11-5-2-6-11/h1,3-4,7H,2,5-6,10H2
InChIKeyADLCQKUPYRRLHC-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.66
Rot. Bonds2

About 3-(azetidin-1-ylsulfonyl)aniline

3-(azetidin-1-ylsulfonyl)aniline (PubChem CID 130546539) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-(azetidin-1-ylsulfonyl)aniline.

Molecular Properties

Compound Name3-(azetidin-1-ylsulfonyl)aniline
PubChem CID130546539
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name3-(azetidin-1-ylsulfonyl)aniline
SMILESNc1cccc(S(=O)(=O)N2CCC2)c1
InChIInChI=1S/C9H12N2O2S/c10-8-3-1-4-9(7-8)14(12,13)11-5-2-6-11/h1,3-4,7H,2,5-6,10H2
InChIKeyADLCQKUPYRRLHC-UHFFFAOYSA-N
XLogP0.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(azepan-1-ylsulfonyl)aniline
CID 5004919
3-(4-methylpiperidin-1-yl)sulfonylaniline
CID 3170436
1-(3-aminophenyl)sulfonylpyrrolidin-3-ol
CID 62917852
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114172233
[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-cyclopropylmethanone
CID 61113905
3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline
CID 61141113
4-(3-aminophenyl)sulfonyl-N-ethylpiperazine-1-carboxamide
CID 61127355
1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
CID 61109396
methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate
CID 61140997
1-(3-methylsulfonylphenyl)sulfonylazepane
CID 6457455
3-[(2S)-2-methylpyrrolidin-1-yl]sulfonylaniline
CID 93391248

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-ylsulfonyl)aniline?
The IUPAC name of 3-(azetidin-1-ylsulfonyl)aniline (CID 130546539) is 3-(azetidin-1-ylsulfonyl)aniline.
What is the SMILES notation for 3-(azetidin-1-ylsulfonyl)aniline?
The canonical SMILES for 3-(azetidin-1-ylsulfonyl)aniline is Nc1cccc(S(=O)(=O)N2CCC2)c1.
What is the InChIKey of 3-(azetidin-1-ylsulfonyl)aniline?
The InChIKey is ADLCQKUPYRRLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c10-8-3-1-4-9(7-8)14(12,13)11-5-2-6-11/h1,3-4,7H,2,5-6,10H2.
What are the key properties of 3-(azetidin-1-ylsulfonyl)aniline?
3-(azetidin-1-ylsulfonyl)aniline has a molecular weight of 212.27 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-ylsulfonyl)aniline is sourced from PubChem (CID 130546539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).