2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide

C23H22ClN5O4S — CID 156803458

IUPAC2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide
SMILESCN1CCN(c2cc3c(S(N)(=O)=O)cc(NC(=O)Cc4ccccc4Cl)cc3cn2)CC1=C=O
InChIInChI=1S/C23H22ClN5O4S/c1-28-6-7-29(13-18(28)14-30)22-11-19-16(12-26-22)8-17(10-21(19)34(25,32)33)27-23(31)9-15-4-2-3-5-20(15)24/h2-5,8,10-12H,6-7,9,13H2,1H3,(H,27,31)(H2,25,32,33)
InChIKeyYXGAADJIEUYHED-UHFFFAOYSA-N
MW499.98 g/mol
LogP2.18
Rot. Bonds5

About 2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide

2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide (PubChem CID 156803458) has the molecular formula C23H22ClN5O4S and a molecular weight of 499.98 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide
PubChem CID156803458
Molecular FormulaC23H22ClN5O4S
Molecular Weight499.98 g/mol
Exact Mass499.11
IUPAC Name2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide
SMILESCN1CCN(c2cc3c(S(N)(=O)=O)cc(NC(=O)Cc4ccccc4Cl)cc3cn2)CC1=C=O
InChIInChI=1S/C23H22ClN5O4S/c1-28-6-7-29(13-18(28)14-30)22-11-19-16(12-26-22)8-17(10-21(19)34(25,32)33)27-23(31)9-15-4-2-3-5-20(15)24/h2-5,8,10-12H,6-7,9,13H2,1H3,(H,27,31)(H2,25,32,33)
InChIKeyYXGAADJIEUYHED-UHFFFAOYSA-N
XLogP2.18
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-N-(3-chloro-5-sulfamoylisoquinolin-7-yl)acetamide
CID 156572300
2-(2-chlorophenyl)-N-(1-methoxy-5-sulfamoylisoquinolin-7-yl)acetamide
CID 156572293
2-(2-chlorophenyl)-N-(2-pyrazol-1-yl-5-sulfamoylquinolin-7-yl)acetamide
CID 156572250
2-(2-chlorophenyl)-N-[4-[(4,5-dichloro-1-methylpyrazol-3-yl)oxymethyl]-3-sulfamoylphenyl]acetamide
CID 164596484
2-(2-chlorophenyl)-N-[4-(hydroxymethyl)-3-sulfamoylphenyl]acetamide
CID 167200814
2-(2-chlorophenyl)-N-[4-(4-morpholin-4-yl-1,3-thiazol-2-yl)-3-sulfamoylphenyl]acetamide;2-(2-chlorophenyl)-N-[4-(5-morpholin-4-yl-1,3-thiazol-2-yl)-3-sulfamoylphenyl]acetamide
CID 159937811
2-(2-chlorophenyl)-N-(3-chloro-5-sulfinamoylisoquinolin-7-yl)acetamide
CID 167215661
2-(2-chlorophenyl)-N-[4-(3-methylpyrrolidine-1-carbonyl)-3-sulfamoylphenyl]acetamide
CID 134588175
2-(2-chlorophenyl)-N-[4-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-3-sulfamoylphenyl]acetamide
CID 163830202
2-(2-chlorophenyl)-N-[4-(6,7-dihydro-4H-pyrano[4,3-c]pyrazol-2-yl)-3-sulfamoylphenyl]acetamide
CID 142472468
2-(2-chlorophenyl)-N-[3-(5-chloro-3-pyridinyl)-5-sulfamoylphenyl]acetamide
CID 134588591
N-(5-aminosulfanylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
CID 156572240

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide (CID 156803458) is 2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide is CN1CCN(c2cc3c(S(N)(=O)=O)cc(NC(=O)Cc4ccccc4Cl)cc3cn2)CC1=C=O.
What is the InChIKey of 2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide?
The InChIKey is YXGAADJIEUYHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4S/c1-28-6-7-29(13-18(28)14-30)22-11-19-16(12-26-22)8-17(10-21(19)34(25,32)33)27-23(31)9-15-4-2-3-5-20(15)24/h2-5,8,10-12H,6-7,9,13H2,1H3,(H,27,31)(H2,25,32,33).
What are the key properties of 2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide?
2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide has a molecular weight of 499.98 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[3-[4-methyl-3-(oxomethylidene)piperazin-1-yl]-5-sulfamoylisoquinolin-7-yl]acetamide is sourced from PubChem (CID 156803458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).