3-cyclopropylsulfonylaniline

C9H11NO2S — CID 83853062

IUPAC3-cyclopropylsulfonylaniline
SMILESNc1cccc(S(=O)(=O)C2CC2)c1
InChIInChI=1S/C9H11NO2S/c10-7-2-1-3-9(6-7)13(11,12)8-4-5-8/h1-3,6,8H,4-5,10H2
InChIKeySTPYCWFQVXRWEW-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.20
Rot. Bonds2

About 3-cyclopropylsulfonylaniline

3-cyclopropylsulfonylaniline (PubChem CID 83853062) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-cyclopropylsulfonylaniline.

Molecular Properties

Compound Name3-cyclopropylsulfonylaniline
PubChem CID83853062
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name3-cyclopropylsulfonylaniline
SMILESNc1cccc(S(=O)(=O)C2CC2)c1
InChIInChI=1S/C9H11NO2S/c10-7-2-1-3-9(6-7)13(11,12)8-4-5-8/h1-3,6,8H,4-5,10H2
InChIKeySTPYCWFQVXRWEW-UHFFFAOYSA-N
XLogP1.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylsulfonylaniline?
The IUPAC name of 3-cyclopropylsulfonylaniline (CID 83853062) is 3-cyclopropylsulfonylaniline.
What is the SMILES notation for 3-cyclopropylsulfonylaniline?
The canonical SMILES for 3-cyclopropylsulfonylaniline is Nc1cccc(S(=O)(=O)C2CC2)c1.
What is the InChIKey of 3-cyclopropylsulfonylaniline?
The InChIKey is STPYCWFQVXRWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c10-7-2-1-3-9(6-7)13(11,12)8-4-5-8/h1-3,6,8H,4-5,10H2.
What are the key properties of 3-cyclopropylsulfonylaniline?
3-cyclopropylsulfonylaniline has a molecular weight of 197.26 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylsulfonylaniline is sourced from PubChem (CID 83853062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).