4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide

C16H16N2O3S — CID 91827505

IUPAC4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C16H16N2O3S/c17-22(20,21)15-7-5-13(6-8-15)16(19)18-10-9-12-3-1-2-4-14(12)11-18/h1-8H,9-11H2,(H2,17,20,21)
InChIKeyFNPLXMFGUKXYIB-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.53
Rot. Bonds2

About 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide (PubChem CID 91827505) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
PubChem CID91827505
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C16H16N2O3S/c17-22(20,21)15-7-5-13(6-8-15)16(19)18-10-9-12-3-1-2-4-14(12)11-18/h1-8H,9-11H2,(H2,17,20,21)
InChIKeyFNPLXMFGUKXYIB-UHFFFAOYSA-N
XLogP1.53
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide (CID 91827505) is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide is NS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The InChIKey is FNPLXMFGUKXYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c17-22(20,21)15-7-5-13(6-8-15)16(19)18-10-9-12-3-1-2-4-14(12)11-18/h1-8H,9-11H2,(H2,17,20,21).
What are the key properties of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide is sourced from PubChem (CID 91827505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).