3-(3-methylsulfonylpropylsulfonyl)aniline

C10H15NO4S2 — CID 81181376

IUPAC3-(3-methylsulfonylpropylsulfonyl)aniline
SMILESCS(=O)(=O)CCCS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C10H15NO4S2/c1-16(12,13)6-3-7-17(14,15)10-5-2-4-9(11)8-10/h2,4-5,8H,3,6-7,11H2,1H3
InChIKeyGNABGDKQEVYNON-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.48
Rot. Bonds5

About 3-(3-methylsulfonylpropylsulfonyl)aniline

3-(3-methylsulfonylpropylsulfonyl)aniline (PubChem CID 81181376) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(3-methylsulfonylpropylsulfonyl)aniline.

Molecular Properties

Compound Name3-(3-methylsulfonylpropylsulfonyl)aniline
PubChem CID81181376
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Name3-(3-methylsulfonylpropylsulfonyl)aniline
SMILESCS(=O)(=O)CCCS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C10H15NO4S2/c1-16(12,13)6-3-7-17(14,15)10-5-2-4-9(11)8-10/h2,4-5,8H,3,6-7,11H2,1H3
InChIKeyGNABGDKQEVYNON-UHFFFAOYSA-N
XLogP0.48
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-methylsulfonylpropylsulfonyl)aniline 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 3-(3-methylsulfonylpropylsulfonyl)aniline?
The IUPAC name of 3-(3-methylsulfonylpropylsulfonyl)aniline (CID 81181376) is 3-(3-methylsulfonylpropylsulfonyl)aniline.
What is the SMILES notation for 3-(3-methylsulfonylpropylsulfonyl)aniline?
The canonical SMILES for 3-(3-methylsulfonylpropylsulfonyl)aniline is CS(=O)(=O)CCCS(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 3-(3-methylsulfonylpropylsulfonyl)aniline?
The InChIKey is GNABGDKQEVYNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S2/c1-16(12,13)6-3-7-17(14,15)10-5-2-4-9(11)8-10/h2,4-5,8H,3,6-7,11H2,1H3.
What are the key properties of 3-(3-methylsulfonylpropylsulfonyl)aniline?
3-(3-methylsulfonylpropylsulfonyl)aniline has a molecular weight of 277.37 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpropylsulfonyl)aniline is sourced from PubChem (CID 81181376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).