3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride

C11H18ClIN2O2S — CID 120715836

IUPAC3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1cccc(I)c1.Cl
InChIInChI=1S/C11H17IN2O2S.ClH/c1-2-6-13-7-8-14-17(15,16)11-5-3-4-10(12)9-11;/h3-5,9,13-14H,2,6-8H2,1H3;1H
InChIKeyGCYGYTNYDNVGRV-UHFFFAOYSA-N
MW404.70 g/mol
LogP1.99
Rot. Bonds7

About 3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride

3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride (PubChem CID 120715836) has the molecular formula C11H18ClIN2O2S and a molecular weight of 404.70 g/mol. Its IUPAC name is 3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
PubChem CID120715836
Molecular FormulaC11H18ClIN2O2S
Molecular Weight404.70 g/mol
Exact Mass403.98
IUPAC Name3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1cccc(I)c1.Cl
InChIInChI=1S/C11H17IN2O2S.ClH/c1-2-6-13-7-8-14-17(15,16)11-5-3-4-10(12)9-11;/h3-5,9,13-14H,2,6-8H2,1H3;1H
InChIKeyGCYGYTNYDNVGRV-UHFFFAOYSA-N
XLogP1.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.70
LogP ≤ 51.99
H-Bond Donors ≤ 52
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

3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120715837
4-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663692
3-iodo-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119965124
3,4-diethyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716186
4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120715824
3,4-difluoro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663879
4-propyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716159
N-[2-(2-methoxyethylamino)ethyl]-3-(methoxymethyl)benzenesulfonamide;hydrochloride
CID 120717658
3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716059
3-fluoro-N-propylbenzenesulfonamide
CID 43212857
N-[2-[2-(benzenesulfonamido)ethylamino]ethyl]benzenesulfonamide
CID 58729757
4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715832

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride (CID 120715836) is 3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride is CCCNCCNS(=O)(=O)c1cccc(I)c1.Cl.
What is the InChIKey of 3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is GCYGYTNYDNVGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O2S.ClH/c1-2-6-13-7-8-14-17(15,16)11-5-3-4-10(12)9-11;/h3-5,9,13-14H,2,6-8H2,1H3;1H.
What are the key properties of 3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 404.70 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120715836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).