3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole

C17H14N4O4S2 — CID 5263958

IUPAC3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCc3ccccc3C2c2cnsn2)cc1
InChIInChI=1S/C17H14N4O4S2/c22-21(23)13-5-7-14(8-6-13)27(24,25)20-10-9-12-3-1-2-4-15(12)17(20)16-11-18-26-19-16/h1-8,11,17H,9-10H2
InChIKeyCVNQHPFLBYZTIT-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.78
Rot. Bonds4

About 3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole

3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole (PubChem CID 5263958) has the molecular formula C17H14N4O4S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole
PubChem CID5263958
Molecular FormulaC17H14N4O4S2
Molecular Weight402.46 g/mol
Exact Mass402.05
IUPAC Name3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCc3ccccc3C2c2cnsn2)cc1
InChIInChI=1S/C17H14N4O4S2/c22-21(23)13-5-7-14(8-6-13)27(24,25)20-10-9-12-3-1-2-4-15(12)17(20)16-11-18-26-19-16/h1-8,11,17H,9-10H2
InChIKeyCVNQHPFLBYZTIT-UHFFFAOYSA-N
XLogP2.78
TPSA106.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
CID 5263955
2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 4276393
2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline
CID 5263920
(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 1118464
(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
(2S)-2-(2-chlorophenyl)-1-(4-nitrophenyl)sulfonylaziridine
CID 71416019
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2416649
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 3611026
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319
1-thiophen-2-yl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 5263889
1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 102280738

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole?
The IUPAC name of 3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole (CID 5263958) is 3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole?
The canonical SMILES for 3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCc3ccccc3C2c2cnsn2)cc1.
What is the InChIKey of 3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole?
The InChIKey is CVNQHPFLBYZTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S2/c22-21(23)13-5-7-14(8-6-13)27(24,25)20-10-9-12-3-1-2-4-15(12)17(20)16-11-18-26-19-16/h1-8,11,17H,9-10H2.
What are the key properties of 3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole?
3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole has a molecular weight of 402.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole is sourced from PubChem (CID 5263958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).