2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline

C19H16N2O4S2 — CID 5263920

IUPAC2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCc3ccccc3C2c2ccsc2)c1
InChIInChI=1S/C19H16N2O4S2/c22-21(23)16-5-3-6-17(12-16)27(24,25)20-10-8-14-4-1-2-7-18(14)19(20)15-9-11-26-13-15/h1-7,9,11-13,19H,8,10H2
InChIKeyOSUUSPOWCCEUJP-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.99
Rot. Bonds4

About 2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline

2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 5263920) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline
PubChem CID5263920
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC Name2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCc3ccccc3C2c2ccsc2)c1
InChIInChI=1S/C19H16N2O4S2/c22-21(23)16-5-3-6-17(12-16)27(24,25)20-10-8-14-4-1-2-7-18(14)19(20)15-9-11-26-13-15/h1-7,9,11-13,19H,8,10H2
InChIKeyOSUUSPOWCCEUJP-UHFFFAOYSA-N
XLogP3.99
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 110399892
1-(3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole
CID 5263958
2-(2-chlorophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 46498253
6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 57392352
(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 126485505
2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
CID 110400677
4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 23120230
2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 62672435
2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 4276393
(2S)-3-(3,4-dichlorophenyl)sulfonyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 27548764

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline (CID 5263920) is 2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCc3ccccc3C2c2ccsc2)c1.
What is the InChIKey of 2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is OSUUSPOWCCEUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c22-21(23)16-5-3-6-17(12-16)27(24,25)20-10-8-14-4-1-2-7-18(14)19(20)15-9-11-26-13-15/h1-7,9,11-13,19H,8,10H2.
What are the key properties of 2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline?
2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 400.48 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 5263920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).