8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C23H23N5O4S — CID 22291729

IUPAC8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCNC(=O)/C=C/c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NS(C)(=O)=O)ccc2CC3)cc1
InChIInChI=1S/C23H23N5O4S/c1-25-20(29)12-5-14-3-9-17(10-4-14)28-22-18(21(26-28)23(24)30)11-7-15-6-8-16(13-19(15)22)27-33(2,31)32/h3-6,8-10,12-13,27H,7,11H2,1-2H3,(H2,24,30)(H,25,29)/b12-5+
InChIKeyMDTNVVKODUPMAV-LFYBBSHMSA-N
MW465.54 g/mol
LogP1.87
Rot. Bonds6

About 8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291729) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291729
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCNC(=O)/C=C/c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NS(C)(=O)=O)ccc2CC3)cc1
InChIInChI=1S/C23H23N5O4S/c1-25-20(29)12-5-14-3-9-17(10-4-14)28-22-18(21(26-28)23(24)30)11-7-15-6-8-16(13-19(15)22)27-33(2,31)32/h3-6,8-10,12-13,27H,7,11H2,1-2H3,(H2,24,30)(H,25,29)/b12-5+
InChIKeyMDTNVVKODUPMAV-LFYBBSHMSA-N
XLogP1.87
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1-Methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 155518421
8-[(2-Methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10095529
8-(Ethylcarbamoylamino)-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10115095
8-(Ethylsulfonylamino)-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10116394
8-[(4-Phenylphenyl)sulfonylamino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10121438
8-(Pentanoylamino)-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10139903
8-(Propan-2-ylsulfonylamino)-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10141150
1-(4-Sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10143136
1-(4-Fluorophenyl)-8-(methanesulfonamido)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10157806
8-amino-1-{4-[(dimethylamino)sulfonyl]phenyl}-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 10158540

Frequently Asked Questions

What is the IUPAC name of 8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291729) is 8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is CNC(=O)/C=C/c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NS(C)(=O)=O)ccc2CC3)cc1.
What is the InChIKey of 8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is MDTNVVKODUPMAV-LFYBBSHMSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-25-20(29)12-5-14-3-9-17(10-4-14)28-22-18(21(26-28)23(24)30)11-7-15-6-8-16(13-19(15)22)27-33(2,31)32/h3-6,8-10,12-13,27H,7,11H2,1-2H3,(H2,24,30)(H,25,29)/b12-5+.
What are the key properties of 8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methanesulfonamido)-1-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).