N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide

C23H26N4O5S — CID 46261985

IUPACN-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCO)c2ccccc21
InChIInChI=1S/C23H26N4O5S/c1-26(2)33(31,32)27-16-18(19-11-6-7-12-21(19)27)15-20(23(30)24-13-8-14-28)25-22(29)17-9-4-3-5-10-17/h3-7,9-12,15-16,28H,8,13-14H2,1-2H3,(H,24,30)(H,25,29)/b20-15-
InChIKeyBLSZITWNWAUOIX-HKWRFOASSA-N
MW470.55 g/mol
LogP1.57
Rot. Bonds9

About N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 46261985) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID46261985
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC NameN-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCO)c2ccccc21
InChIInChI=1S/C23H26N4O5S/c1-26(2)33(31,32)27-16-18(19-11-6-7-12-21(19)27)15-20(23(30)24-13-8-14-28)25-22(29)17-9-4-3-5-10-17/h3-7,9-12,15-16,28H,8,13-14H2,1-2H3,(H,24,30)(H,25,29)/b20-15-
InChIKeyBLSZITWNWAUOIX-HKWRFOASSA-N
XLogP1.57
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 71965047
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
CID 24791586
N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 3615880
N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46262042
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
CID 24791570
N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3750925
N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 46262034
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
CID 46262033
N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 4580393
N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 46262195
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]-2-methoxybenzamide
CID 46262037
N-[(Z)-1-(1-ethylindol-3-yl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46262137

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 46261985) is N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide is CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCO)c2ccccc21.
What is the InChIKey of N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is BLSZITWNWAUOIX-HKWRFOASSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-26(2)33(31,32)27-16-18(19-11-6-7-12-21(19)27)15-20(23(30)24-13-8-14-28)25-22(29)17-9-4-3-5-10-17/h3-7,9-12,15-16,28H,8,13-14H2,1-2H3,(H,24,30)(H,25,29)/b20-15-.
What are the key properties of N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 470.55 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 46261985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).