4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C12H17IN2O2S — CID 3869448

IUPAC4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCCC1)c1ccc(I)cc1
InChIInChI=1S/C12H17IN2O2S/c13-11-3-5-12(6-4-11)18(16,17)14-7-10-15-8-1-2-9-15/h3-6,14H,1-2,7-10H2
InChIKeyBHBINLGLGSKTJE-UHFFFAOYSA-N
MW380.25 g/mol
LogP1.67
Rot. Bonds5

About 4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 3869448) has the molecular formula C12H17IN2O2S and a molecular weight of 380.25 g/mol. Its IUPAC name is 4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID3869448
Molecular FormulaC12H17IN2O2S
Molecular Weight380.25 g/mol
Exact Mass380.01
IUPAC Name4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCCC1)c1ccc(I)cc1
InChIInChI=1S/C12H17IN2O2S/c13-11-3-5-12(6-4-11)18(16,17)14-7-10-15-8-1-2-9-15/h3-6,14H,1-2,7-10H2
InChIKeyBHBINLGLGSKTJE-UHFFFAOYSA-N
XLogP1.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 3869448) is 4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is O=S(=O)(NCCN1CCCC1)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is BHBINLGLGSKTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2S/c13-11-3-5-12(6-4-11)18(16,17)14-7-10-15-8-1-2-9-15/h3-6,14H,1-2,7-10H2.
What are the key properties of 4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 380.25 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 3869448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).