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

C16H19N3O5S2 — CID 57412511

IUPAC6-methoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H19N3O5S2/c1-24-13-4-7-15-12(10-13)8-9-19(26(18,22)23)16(15)11-2-5-14(6-3-11)25(17,20)21/h2-7,10,16H,8-9H2,1H3,(H2,17,20,21)(H2,18,22,23)
InChIKeyVCPPWFUNSXHCTM-UHFFFAOYSA-N
MW397.48 g/mol
LogP0.49
Rot. Bonds4

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

6-methoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 57412511) has the molecular formula C16H19N3O5S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-methoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name6-methoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID57412511
Molecular FormulaC16H19N3O5S2
Molecular Weight397.48 g/mol
Exact Mass397.08
IUPAC Name6-methoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H19N3O5S2/c1-24-13-4-7-15-12(10-13)8-9-19(26(18,22)23)16(15)11-2-5-14(6-3-11)25(17,20)21/h2-7,10,16H,8-9H2,1H3,(H2,17,20,21)(H2,18,22,23)
InChIKeyVCPPWFUNSXHCTM-UHFFFAOYSA-N
XLogP0.49
TPSA132.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 6-methoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 57412511) is 6-methoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 6-methoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 6-methoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 6-methoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is VCPPWFUNSXHCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S2/c1-24-13-4-7-15-12(10-13)8-9-19(26(18,22)23)16(15)11-2-5-14(6-3-11)25(17,20)21/h2-7,10,16H,8-9H2,1H3,(H2,17,20,21)(H2,18,22,23).
What are the key properties of 6-methoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
6-methoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 397.48 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 57412511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).