N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide

C27H32FN5O5S — CID 24791586

IUPACN-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
SMILESCN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCCN2CCOCC2)c2ccccc21
InChIInChI=1S/C27H32FN5O5S/c1-31(2)39(36,37)33-19-20(21-8-4-6-11-25(21)33)18-24(30-26(34)22-9-3-5-10-23(22)28)27(35)29-12-7-13-32-14-16-38-17-15-32/h3-6,8-11,18-19H,7,12-17H2,1-2H3,(H,29,35)(H,30,34)/b24-18-
InChIKeyJPBGQXBUJJXFLE-MOHJPFBDSA-N
MW557.65 g/mol
LogP2.04
Rot. Bonds10

About N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide

N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (PubChem CID 24791586) has the molecular formula C27H32FN5O5S and a molecular weight of 557.65 g/mol. Its IUPAC name is N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
PubChem CID24791586
Molecular FormulaC27H32FN5O5S
Molecular Weight557.65 g/mol
Exact Mass557.21
IUPAC NameN-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
SMILESCN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCCN2CCOCC2)c2ccccc21
InChIInChI=1S/C27H32FN5O5S/c1-31(2)39(36,37)33-19-20(21-8-4-6-11-25(21)33)18-24(30-26(34)22-9-3-5-10-23(22)28)27(35)29-12-7-13-32-14-16-38-17-15-32/h3-6,8-11,18-19H,7,12-17H2,1-2H3,(H,29,35)(H,30,34)/b24-18-
InChIKeyJPBGQXBUJJXFLE-MOHJPFBDSA-N
XLogP2.04
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 3615880
N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
CID 3591559
N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 71965047
2-chloro-N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 24791584
N-[1-(furan-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3135021
N-(3-morpholin-4-ylpropyl)-1-propan-2-ylindole-3-carboxamide
CID 71701659
4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 2721454
2-fluoro-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]benzamide
CID 46993248
N-(3-morpholin-4-ylpropyl)-2-propan-2-ylbenzamide
CID 143519809
N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 46262034
N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3869883
(2-fluorophenyl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone
CID 14896529

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (CID 24791586) is N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCCN2CCOCC2)c2ccccc21.
What is the InChIKey of N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?
The InChIKey is JPBGQXBUJJXFLE-MOHJPFBDSA-N. The full InChI is InChI=1S/C27H32FN5O5S/c1-31(2)39(36,37)33-19-20(21-8-4-6-11-25(21)33)18-24(30-26(34)22-9-3-5-10-23(22)28)27(35)29-12-7-13-32-14-16-38-17-15-32/h3-6,8-11,18-19H,7,12-17H2,1-2H3,(H,29,35)(H,30,34)/b24-18-.
What are the key properties of N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide has a molecular weight of 557.65 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 24791586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).