4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

C13H19IN2O2S — CID 4988896

IUPAC4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCCC1)c1ccc(I)cc1
InChIInChI=1S/C13H19IN2O2S/c14-12-4-6-13(7-5-12)19(17,18)15-8-3-11-16-9-1-2-10-16/h4-7,15H,1-3,8-11H2
InChIKeyLYFXQZJGPSVUSN-UHFFFAOYSA-N
MW394.28 g/mol
LogP2.06
Rot. Bonds6

About 4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (PubChem CID 4988896) has the molecular formula C13H19IN2O2S and a molecular weight of 394.28 g/mol. Its IUPAC name is 4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
PubChem CID4988896
Molecular FormulaC13H19IN2O2S
Molecular Weight394.28 g/mol
Exact Mass394.02
IUPAC Name4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCCC1)c1ccc(I)cc1
InChIInChI=1S/C13H19IN2O2S/c14-12-4-6-13(7-5-12)19(17,18)15-8-3-11-16-9-1-2-10-16/h4-7,15H,1-3,8-11H2
InChIKeyLYFXQZJGPSVUSN-UHFFFAOYSA-N
XLogP2.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607064
4-(aminomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 62989950
4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 65480605
N-[5-(azepan-1-yl)pentyl]benzenesulfonamide
CID 110444590
N-(3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 8824051
4-iodo-N-[2-[(4-iodophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820100
3-amino-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 61106956
3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 106611329
4-(2-methoxyethoxy)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 134007687
4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824091
N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide
CID 65481222
4-(ethylamino)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 62641660

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (CID 4988896) is 4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is O=S(=O)(NCCCN1CCCC1)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is LYFXQZJGPSVUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O2S/c14-12-4-6-13(7-5-12)19(17,18)15-8-3-11-16-9-1-2-10-16/h4-7,15H,1-3,8-11H2.
What are the key properties of 4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 394.28 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 4988896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).