4-(pyrrolidin-1-ylsulfonylmethyl)aniline

C11H16N2O2S — CID 11184058

IUPAC4-(pyrrolidin-1-ylsulfonylmethyl)aniline
SMILESNc1ccc(CS(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2
InChIKeyVNSKHALYBQZMFW-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.19
Rot. Bonds3

About 4-(pyrrolidin-1-ylsulfonylmethyl)aniline

4-(pyrrolidin-1-ylsulfonylmethyl)aniline (PubChem CID 11184058) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-(pyrrolidin-1-ylsulfonylmethyl)aniline.

Molecular Properties

Compound Name4-(pyrrolidin-1-ylsulfonylmethyl)aniline
PubChem CID11184058
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name4-(pyrrolidin-1-ylsulfonylmethyl)aniline
SMILESNc1ccc(CS(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2
InChIKeyVNSKHALYBQZMFW-UHFFFAOYSA-N
XLogP1.19
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-1-ylsulfonylmethyl)aniline?
The IUPAC name of 4-(pyrrolidin-1-ylsulfonylmethyl)aniline (CID 11184058) is 4-(pyrrolidin-1-ylsulfonylmethyl)aniline.
What is the SMILES notation for 4-(pyrrolidin-1-ylsulfonylmethyl)aniline?
The canonical SMILES for 4-(pyrrolidin-1-ylsulfonylmethyl)aniline is Nc1ccc(CS(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 4-(pyrrolidin-1-ylsulfonylmethyl)aniline?
The InChIKey is VNSKHALYBQZMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2.
What are the key properties of 4-(pyrrolidin-1-ylsulfonylmethyl)aniline?
4-(pyrrolidin-1-ylsulfonylmethyl)aniline has a molecular weight of 240.33 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-1-ylsulfonylmethyl)aniline is sourced from PubChem (CID 11184058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).