7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C18H19Br2N3O4S2 — CID 12823211

IUPAC7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)N1CCc2ccc(Br)cc2C1)N1CCc2ccc(Br)cc2C1
InChIInChI=1S/C18H19Br2N3O4S2/c19-17-3-1-13-5-7-22(11-15(13)9-17)28(24,25)21-29(26,27)23-8-6-14-2-4-18(20)10-16(14)12-23/h1-4,9-10,21H,5-8,11-12H2
InChIKeyCNCLDRZHEGSJCW-UHFFFAOYSA-N
MW565.31 g/mol
LogP2.71
Rot. Bonds4

About 7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 12823211) has the molecular formula C18H19Br2N3O4S2 and a molecular weight of 565.31 g/mol. Its IUPAC name is 7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID12823211
Molecular FormulaC18H19Br2N3O4S2
Molecular Weight565.31 g/mol
Exact Mass562.92
IUPAC Name7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)N1CCc2ccc(Br)cc2C1)N1CCc2ccc(Br)cc2C1
InChIInChI=1S/C18H19Br2N3O4S2/c19-17-3-1-13-5-7-22(11-15(13)9-17)28(24,25)21-29(26,27)23-8-6-14-2-4-18(20)10-16(14)12-23/h1-4,9-10,21H,5-8,11-12H2
InChIKeyCNCLDRZHEGSJCW-UHFFFAOYSA-N
XLogP2.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 12823211) is 7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is O=S(=O)(NS(=O)(=O)N1CCc2ccc(Br)cc2C1)N1CCc2ccc(Br)cc2C1.
What is the InChIKey of 7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is CNCLDRZHEGSJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2N3O4S2/c19-17-3-1-13-5-7-22(11-15(13)9-17)28(24,25)21-29(26,27)23-8-6-14-2-4-18(20)10-16(14)12-23/h1-4,9-10,21H,5-8,11-12H2.
What are the key properties of 7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 565.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 12823211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).