2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride

C44H51ClN8O10S2 — CID 172943409

IUPAC2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCCO/N=C1\C(=O)Nc2c1cc(-c1ccc(S(=O)(=O)N(C)C)cc1)c1c2CN(C)CC1.CN1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(c2C1)NC(=O)/C3=N\OCC(=O)O.Cl
InChIInChI=1S/C22H24N4O6S.C22H26N4O4S.ClH/c1-25(2)33(30,31)14-6-4-13(5-7-14)16-10-17-20(18-11-26(3)9-8-15(16)18)23-22(29)21(17)24-32-12-19(27)28;1-5-30-24-21-18-12-17(14-6-8-15(9-7-14)31(28,29)25(2)3)16-10-11-26(4)13-19(16)20(18)23-22(21)27;/h4-7,10H,8-9,11-12H2,1-3H3,(H,27,28)(H,23,24,29);6-9,12H,5,10-11,13H2,1-4H3,(H,23,24,27);1H
InChIKeyREZKANZFJCNUGP-UHFFFAOYSA-N
MW951.52 g/mol
LogP4.06
Rot. Bonds11

About 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride

2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 172943409) has the molecular formula C44H51ClN8O10S2 and a molecular weight of 951.52 g/mol. Its IUPAC name is 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID172943409
Molecular FormulaC44H51ClN8O10S2
Molecular Weight951.52 g/mol
Exact Mass950.29
IUPAC Name2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCCO/N=C1\C(=O)Nc2c1cc(-c1ccc(S(=O)(=O)N(C)C)cc1)c1c2CN(C)CC1.CN1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(c2C1)NC(=O)/C3=N\OCC(=O)O.Cl
InChIInChI=1S/C22H24N4O6S.C22H26N4O4S.ClH/c1-25(2)33(30,31)14-6-4-13(5-7-14)16-10-17-20(18-11-26(3)9-8-15(16)18)23-22(29)21(17)24-32-12-19(27)28;1-5-30-24-21-18-12-17(14-6-8-15(9-7-14)31(28,29)25(2)3)16-10-11-26(4)13-19(16)20(18)23-22(21)27;/h4-7,10H,8-9,11-12H2,1-3H3,(H,27,28)(H,23,24,29);6-9,12H,5,10-11,13H2,1-4H3,(H,23,24,27);1H
InChIKeyREZKANZFJCNUGP-UHFFFAOYSA-N
XLogP4.06
TPSA219.92 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.52
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride with MolForge

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Related Compounds

2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 172949048
2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid
CID 136649648
2-[(E)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid
CID 135972935
N,N-diethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide
CID 18980205
N,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide
CID 57251235
8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione
CID 18980174
N,N-bis(2-hydroxyethyl)-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide
CID 57025411
ethyl 4-[4-(dimethylsulfamoyl)benzoyl]piperazine-1-carboxylate
CID 3308115
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603726
3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid
CID 53228822
ethyl 4-[4-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
CID 18146577
[2-oxo-2-(4-phenylanilino)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 2602433

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 172943409) is 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride is CCO/N=C1\C(=O)Nc2c1cc(-c1ccc(S(=O)(=O)N(C)C)cc1)c1c2CN(C)CC1.CN1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(c2C1)NC(=O)/C3=N\OCC(=O)O.Cl.
What is the InChIKey of 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is REZKANZFJCNUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S.C22H26N4O4S.ClH/c1-25(2)33(30,31)14-6-4-13(5-7-14)16-10-17-20(18-11-26(3)9-8-15(16)18)23-22(29)21(17)24-32-12-19(27)28;1-5-30-24-21-18-12-17(14-6-8-15(9-7-14)31(28,29)25(2)3)16-10-11-26(4)13-19(16)20(18)23-22(21)27;/h4-7,10H,8-9,11-12H2,1-3H3,(H,27,28)(H,23,24,29);6-9,12H,5,10-11,13H2,1-4H3,(H,23,24,27);1H.
What are the key properties of 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 951.52 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 172943409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).