4-bromo-2,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]thiophene-3-sulfonamide

About 4-bromo-2,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]thiophene-3-sulfonamide

4-bromo-2,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]thiophene-3-sulfonamide (PubChem CID 69209925) has the molecular formula C24H21BrCl2N2O4S2 and a molecular weight of 616.39 g/mol. Its IUPAC name is 4-bromo-2,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name	4-bromo-2,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]thiophene-3-sulfonamide
PubChem CID	69209925
Molecular Formula	C24H21BrCl2N2O4S2
Molecular Weight	616.39 g/mol
Exact Mass	613.95
IUPAC Name	4-bromo-2,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]thiophene-3-sulfonamide
SMILES	COc1ccc2c(c1)/C(=C/C(=O)c1cccc(NS(=O)(=O)c3c(Cl)sc(Cl)c3Br)c1)NC(C)(C)C2
InChI	InChI=1S/C24H21BrCl2N2O4S2/c1-24(2)12-14-7-8-16(33-3)10-17(14)18(28-24)11-19(30)13-5-4-6-15(9-13)29-35(31,32)21-20(25)22(26)34-23(21)27/h4-11,28-29H,12H2,1-3H3/b18-11-
InChIKey	LYNLTUKUCIGJDR-WQRHYEAKSA-N
XLogP	6.77
TPSA	84.50 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.39
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]thiophene-3-sulfonamide?

The IUPAC name of 4-bromo-2,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]thiophene-3-sulfonamide (CID 69209925) is 4-bromo-2,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]thiophene-3-sulfonamide.

What is the SMILES notation for 4-bromo-2,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]thiophene-3-sulfonamide?

The canonical SMILES for 4-bromo-2,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]thiophene-3-sulfonamide is COc1ccc2c(c1)/C(=C/C(=O)c1cccc(NS(=O)(=O)c3c(Cl)sc(Cl)c3Br)c1)NC(C)(C)C2.

What is the InChIKey of 4-bromo-2,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]thiophene-3-sulfonamide?

The InChIKey is LYNLTUKUCIGJDR-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H21BrCl2N2O4S2/c1-24(2)12-14-7-8-16(33-3)10-17(14)18(28-24)11-19(30)13-5-4-6-15(9-13)29-35(31,32)21-20(25)22(26)34-23(21)27/h4-11,28-29H,12H2,1-3H3/b18-11-.

What are the key properties of 4-bromo-2,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]thiophene-3-sulfonamide?

4-bromo-2,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]thiophene-3-sulfonamide has a molecular weight of 616.39 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 69209925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).