6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C18H15Cl6N3O4S2 — CID 12823224

IUPAC6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)N1CCc2cc(Cl)c(Cl)c(Cl)c2C1)N1CCc2cc(Cl)c(Cl)c(Cl)c2C1
InChIInChI=1S/C18H15Cl6N3O4S2/c19-13-5-9-1-3-26(7-11(9)15(21)17(13)23)32(28,29)25-33(30,31)27-4-2-10-6-14(20)18(24)16(22)12(10)8-27/h5-6,25H,1-4,7-8H2
InChIKeyPYJCKCKHYOWGQG-UHFFFAOYSA-N
MW614.19 g/mol
LogP5.10
Rot. Bonds4

About 6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 12823224) has the molecular formula C18H15Cl6N3O4S2 and a molecular weight of 614.19 g/mol. Its IUPAC name is 6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID12823224
Molecular FormulaC18H15Cl6N3O4S2
Molecular Weight614.19 g/mol
Exact Mass610.86
IUPAC Name6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)N1CCc2cc(Cl)c(Cl)c(Cl)c2C1)N1CCc2cc(Cl)c(Cl)c(Cl)c2C1
InChIInChI=1S/C18H15Cl6N3O4S2/c19-13-5-9-1-3-26(7-11(9)15(21)17(13)23)32(28,29)25-33(30,31)27-4-2-10-6-14(20)18(24)16(22)12(10)8-27/h5-6,25H,1-4,7-8H2
InChIKeyPYJCKCKHYOWGQG-UHFFFAOYSA-N
XLogP5.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.19
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 12823224) is 6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is O=S(=O)(NS(=O)(=O)N1CCc2cc(Cl)c(Cl)c(Cl)c2C1)N1CCc2cc(Cl)c(Cl)c(Cl)c2C1.
What is the InChIKey of 6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is PYJCKCKHYOWGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl6N3O4S2/c19-13-5-9-1-3-26(7-11(9)15(21)17(13)23)32(28,29)25-33(30,31)27-4-2-10-6-14(20)18(24)16(22)12(10)8-27/h5-6,25H,1-4,7-8H2.
What are the key properties of 6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 614.19 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 12823224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).