5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H28Br2ClN3O3S2 — CID 167771180

IUPAC5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(=O)N2Cc3c(Br)ccc(Br)c3CC2C)c1
InChIInChI=1S/C27H28Br2ClN3O3S2/c1-4-32(5-2)38(35,36)20-10-13-26(37-19-8-6-18(30)7-9-19)25(15-20)31-27(34)33-16-22-21(14-17(33)3)23(28)11-12-24(22)29/h6-13,15,17H,4-5,14,16H2,1-3H3,(H,31,34)
InChIKeyQFJKBAPIWOLISR-UHFFFAOYSA-N
MW701.93 g/mol
LogP8.03
Rot. Bonds7

About 5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 167771180) has the molecular formula C27H28Br2ClN3O3S2 and a molecular weight of 701.93 g/mol. Its IUPAC name is 5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID167771180
Molecular FormulaC27H28Br2ClN3O3S2
Molecular Weight701.93 g/mol
Exact Mass698.96
IUPAC Name5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(=O)N2Cc3c(Br)ccc(Br)c3CC2C)c1
InChIInChI=1S/C27H28Br2ClN3O3S2/c1-4-32(5-2)38(35,36)20-10-13-26(37-19-8-6-18(30)7-9-19)25(15-20)31-27(34)33-16-22-21(14-17(33)3)23(28)11-12-24(22)29/h6-13,15,17H,4-5,14,16H2,1-3H3,(H,31,34)
InChIKeyQFJKBAPIWOLISR-UHFFFAOYSA-N
XLogP8.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.93
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 167771180) is 5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCN(CC)S(=O)(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(=O)N2Cc3c(Br)ccc(Br)c3CC2C)c1.
What is the InChIKey of 5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is QFJKBAPIWOLISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Br2ClN3O3S2/c1-4-32(5-2)38(35,36)20-10-13-26(37-19-8-6-18(30)7-9-19)25(15-20)31-27(34)33-16-22-21(14-17(33)3)23(28)11-12-24(22)29/h6-13,15,17H,4-5,14,16H2,1-3H3,(H,31,34).
What are the key properties of 5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 701.93 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 167771180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).