2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide

C19H21N3O2S — CID 12972038

IUPAC2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide
SMILES[H]/N=C1/N(c2ccccc2S(N)(=O)=O)Cc2ccccc2C12CCCC2
InChIInChI=1S/C19H21N3O2S/c20-18-19(11-5-6-12-19)15-8-2-1-7-14(15)13-22(18)16-9-3-4-10-17(16)25(21,23)24/h1-4,7-10,20H,5-6,11-13H2,(H2,21,23,24)/b20-18+
InChIKeyFMHICNRCBKFIAB-CZIZESTLSA-N
MW355.46 g/mol
LogP3.14
Rot. Bonds2

About 2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide

2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide (PubChem CID 12972038) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide
PubChem CID12972038
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide
SMILES[H]/N=C1/N(c2ccccc2S(N)(=O)=O)Cc2ccccc2C12CCCC2
InChIInChI=1S/C19H21N3O2S/c20-18-19(11-5-6-12-19)15-8-2-1-7-14(15)13-22(18)16-9-3-4-10-17(16)25(21,23)24/h1-4,7-10,20H,5-6,11-13H2,(H2,21,23,24)/b20-18+
InChIKeyFMHICNRCBKFIAB-CZIZESTLSA-N
XLogP3.14
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide?
The IUPAC name of 2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide (CID 12972038) is 2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide?
The canonical SMILES for 2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide is [H]/N=C1/N(c2ccccc2S(N)(=O)=O)Cc2ccccc2C12CCCC2.
What is the InChIKey of 2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide?
The InChIKey is FMHICNRCBKFIAB-CZIZESTLSA-N. The full InChI is InChI=1S/C19H21N3O2S/c20-18-19(11-5-6-12-19)15-8-2-1-7-14(15)13-22(18)16-9-3-4-10-17(16)25(21,23)24/h1-4,7-10,20H,5-6,11-13H2,(H2,21,23,24)/b20-18+.
What are the key properties of 2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide?
2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide has a molecular weight of 355.46 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iminospiro[1H-isoquinoline-4,1'-cyclopentane]-2-yl)benzenesulfonamide is sourced from PubChem (CID 12972038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).