2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

C31H28Cl2N6O5S4 — CID 161412345

IUPAC2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=C(c1ccc(Cl)cc1Cl)N1CCc2ccc(S(=O)(=O)Nc3nccs3)cc2C1.O=S(=O)(Nc1nccs1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C19H15Cl2N3O3S2.C12H13N3O2S2/c20-14-2-4-16(17(21)10-14)18(25)24-7-5-12-1-3-15(9-13(12)11-24)29(26,27)23-19-22-6-8-28-19;16-19(17,15-12-14-5-6-18-12)11-2-1-9-3-4-13-8-10(9)7-11/h1-4,6,8-10H,5,7,11H2,(H,22,23);1-2,5-7,13H,3-4,8H2,(H,14,15)
InChIKeyVVQFUWTXNBAHKX-UHFFFAOYSA-N
MW763.78 g/mol
LogP6.04
Rot. Bonds7

About 2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 161412345) has the molecular formula C31H28Cl2N6O5S4 and a molecular weight of 763.78 g/mol. Its IUPAC name is 2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID161412345
Molecular FormulaC31H28Cl2N6O5S4
Molecular Weight763.78 g/mol
Exact Mass762.04
IUPAC Name2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=C(c1ccc(Cl)cc1Cl)N1CCc2ccc(S(=O)(=O)Nc3nccs3)cc2C1.O=S(=O)(Nc1nccs1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C19H15Cl2N3O3S2.C12H13N3O2S2/c20-14-2-4-16(17(21)10-14)18(25)24-7-5-12-1-3-15(9-13(12)11-24)29(26,27)23-19-22-6-8-28-19;16-19(17,15-12-14-5-6-18-12)11-2-1-9-3-4-13-8-10(9)7-11/h1-4,6,8-10H,5,7,11H2,(H,22,23);1-2,5-7,13H,3-4,8H2,(H,14,15)
InChIKeyVVQFUWTXNBAHKX-UHFFFAOYSA-N
XLogP6.04
TPSA150.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.78
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of 2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 161412345) is 2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for 2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for 2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is O=C(c1ccc(Cl)cc1Cl)N1CCc2ccc(S(=O)(=O)Nc3nccs3)cc2C1.O=S(=O)(Nc1nccs1)c1ccc2c(c1)CNCC2.
What is the InChIKey of 2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is VVQFUWTXNBAHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3S2.C12H13N3O2S2/c20-14-2-4-16(17(21)10-14)18(25)24-7-5-12-1-3-15(9-13(12)11-24)29(26,27)23-19-22-6-8-28-19;16-19(17,15-12-14-5-6-18-12)11-2-1-9-3-4-13-8-10(9)7-11/h1-4,6,8-10H,5,7,11H2,(H,22,23);1-2,5-7,13H,3-4,8H2,(H,14,15).
What are the key properties of 2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 763.78 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 161412345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).