4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide

C16H16N2O5S — CID 91827506

IUPAC4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2)cc1
InChIInChI=1S/C16H16N2O5S/c17-24(22,23)13-3-1-10(2-4-13)16(21)18-6-5-11-7-14(19)15(20)8-12(11)9-18/h1-4,7-8,19-20H,5-6,9H2,(H2,17,22,23)
InChIKeyIPKFBGPSWRSLEJ-UHFFFAOYSA-N
MW348.38 g/mol
LogP0.94
Rot. Bonds2

About 4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide

4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide (PubChem CID 91827506) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
PubChem CID91827506
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2)cc1
InChIInChI=1S/C16H16N2O5S/c17-24(22,23)13-3-1-10(2-4-13)16(21)18-6-5-11-7-14(19)15(20)8-12(11)9-18/h1-4,7-8,19-20H,5-6,9H2,(H2,17,22,23)
InChIKeyIPKFBGPSWRSLEJ-UHFFFAOYSA-N
XLogP0.94
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294064
2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294078
4-(4-benzoylpiperazine-1-carbonyl)benzenesulfonamide
CID 146048142
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide
CID 110678059
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300
2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294059
[2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinolin-7-yl] hydrogen sulfate
CID 11320257
(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 70951698
2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644519
3-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-sulfonamide
CID 21434436
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
CID 71898676
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The IUPAC name of 4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide (CID 91827506) is 4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide.
What is the SMILES notation for 4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The canonical SMILES for 4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide is NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2)cc1.
What is the InChIKey of 4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The InChIKey is IPKFBGPSWRSLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c17-24(22,23)13-3-1-10(2-4-13)16(21)18-6-5-11-7-14(19)15(20)8-12(11)9-18/h1-4,7-8,19-20H,5-6,9H2,(H2,17,22,23).
What are the key properties of 4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide has a molecular weight of 348.38 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide is sourced from PubChem (CID 91827506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).