cyclopropyl 4-(methylamino)benzenesulfonate

C10H13NO3S — CID 174529833

IUPACcyclopropyl 4-(methylamino)benzenesulfonate
SMILESCNc1ccc(S(=O)(=O)OC2CC2)cc1
InChIInChI=1S/C10H13NO3S/c1-11-8-2-6-10(7-3-8)15(12,13)14-9-4-5-9/h2-3,6-7,9,11H,4-5H2,1H3
InChIKeyRAAYYJLYUKMWLT-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.60
Rot. Bonds4

About cyclopropyl 4-(methylamino)benzenesulfonate

cyclopropyl 4-(methylamino)benzenesulfonate (PubChem CID 174529833) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is cyclopropyl 4-(methylamino)benzenesulfonate.

Molecular Properties

Compound Namecyclopropyl 4-(methylamino)benzenesulfonate
PubChem CID174529833
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Namecyclopropyl 4-(methylamino)benzenesulfonate
SMILESCNc1ccc(S(=O)(=O)OC2CC2)cc1
InChIInChI=1S/C10H13NO3S/c1-11-8-2-6-10(7-3-8)15(12,13)14-9-4-5-9/h2-3,6-7,9,11H,4-5H2,1H3
InChIKeyRAAYYJLYUKMWLT-UHFFFAOYSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze cyclopropyl 4-(methylamino)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 4-(methylamino)benzenesulfonate?
The IUPAC name of cyclopropyl 4-(methylamino)benzenesulfonate (CID 174529833) is cyclopropyl 4-(methylamino)benzenesulfonate.
What is the SMILES notation for cyclopropyl 4-(methylamino)benzenesulfonate?
The canonical SMILES for cyclopropyl 4-(methylamino)benzenesulfonate is CNc1ccc(S(=O)(=O)OC2CC2)cc1.
What is the InChIKey of cyclopropyl 4-(methylamino)benzenesulfonate?
The InChIKey is RAAYYJLYUKMWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-11-8-2-6-10(7-3-8)15(12,13)14-9-4-5-9/h2-3,6-7,9,11H,4-5H2,1H3.
What are the key properties of cyclopropyl 4-(methylamino)benzenesulfonate?
cyclopropyl 4-(methylamino)benzenesulfonate has a molecular weight of 227.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 4-(methylamino)benzenesulfonate is sourced from PubChem (CID 174529833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).