6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C16H17N3O5S — CID 57392352

IUPAC6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O5S/c1-24-14-5-6-15-11(10-14)7-8-18(25(17,22)23)16(15)12-3-2-4-13(9-12)19(20)21/h2-6,9-10,16H,7-8H2,1H3,(H2,17,22,23)
InChIKeyIJYWXUCFDSNFDS-UHFFFAOYSA-N
MW363.40 g/mol
LogP1.75
Rot. Bonds4

About 6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 57392352) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID57392352
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O5S/c1-24-14-5-6-15-11(10-14)7-8-18(25(17,22)23)16(15)12-3-2-4-13(9-12)19(20)21/h2-6,9-10,16H,7-8H2,1H3,(H2,17,22,23)
InChIKeyIJYWXUCFDSNFDS-UHFFFAOYSA-N
XLogP1.75
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
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-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 110357531
1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 44574250
1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 1043024
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1119656
2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline
CID 5263920
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
1-(3-fluorophenyl)-6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 13467513
4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 57422408
7-methoxy-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-ol
CID 110637225
[(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 42556383
(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672624
7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
CID 72698189

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 57392352) is 6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is IJYWXUCFDSNFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-24-14-5-6-15-11(10-14)7-8-18(25(17,22)23)16(15)12-3-2-4-13(9-12)19(20)21/h2-6,9-10,16H,7-8H2,1H3,(H2,17,22,23).
What are the key properties of 6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 363.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 57392352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).