3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide

C12H15IN2O2S — CID 120721119

IUPAC3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1=CCNCC1)c1cccc(I)c1
InChIInChI=1S/C12H15IN2O2S/c13-11-2-1-3-12(8-11)18(16,17)15-9-10-4-6-14-7-5-10/h1-4,8,14-15H,5-7,9H2
InChIKeyLWDGTKSZSJLDMB-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.49
Rot. Bonds4

About 3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide

3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 120721119) has the molecular formula C12H15IN2O2S and a molecular weight of 378.24 g/mol. Its IUPAC name is 3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
PubChem CID120721119
Molecular FormulaC12H15IN2O2S
Molecular Weight378.24 g/mol
Exact Mass377.99
IUPAC Name3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1=CCNCC1)c1cccc(I)c1
InChIInChI=1S/C12H15IN2O2S/c13-11-2-1-3-12(8-11)18(16,17)15-9-10-4-6-14-7-5-10/h1-4,8,14-15H,5-7,9H2
InChIKeyLWDGTKSZSJLDMB-UHFFFAOYSA-N
XLogP1.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721118
3-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721662
3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721516
3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694142
3-acetyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721363
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 120721583
3,4-dichloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721562
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1H-indene-5-sulfonamide;hydrochloride
CID 120721758
4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694326
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 114694104
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride
CID 120721486
4-fluoro-3,5-dimethyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721836

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (CID 120721119) is 3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1=CCNCC1)c1cccc(I)c1.
What is the InChIKey of 3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is LWDGTKSZSJLDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O2S/c13-11-2-1-3-12(8-11)18(16,17)15-9-10-4-6-14-7-5-10/h1-4,8,14-15H,5-7,9H2.
What are the key properties of 3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 378.24 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 120721119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).