N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C27H32N4O4S — CID 46262034

IUPACN-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C27H32N4O4S/c1-20-12-14-21(15-13-20)26(32)28-24(27(33)30-16-8-4-5-9-17-30)18-22-19-31(36(34,35)29(2)3)25-11-7-6-10-23(22)25/h6-7,10-15,18-19H,4-5,8-9,16-17H2,1-3H3,(H,28,32)/b24-18-
InChIKeyJSQSMMCPXMETOO-MOHJPFBDSA-N
MW508.64 g/mol
LogP3.78
Rot. Bonds6

About N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 46262034) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID46262034
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC NameN-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C27H32N4O4S/c1-20-12-14-21(15-13-20)26(32)28-24(27(33)30-16-8-4-5-9-17-30)18-22-19-31(36(34,35)29(2)3)25-11-7-6-10-23(22)25/h6-7,10-15,18-19H,4-5,8-9,16-17H2,1-3H3,(H,28,32)/b24-18-
InChIKeyJSQSMMCPXMETOO-MOHJPFBDSA-N
XLogP3.78
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
CID 46262033
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
CID 24791570
2-chloro-N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 24791584
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2-methoxybenzamide
CID 24791588
N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1042794
N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
CID 3591559
N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 4859971
N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 46262083
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 46261985
N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 71965047
3,4,5-trimethoxy-N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 46262199
N-[1-(2-hydroxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3132884

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 46262034) is N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is JSQSMMCPXMETOO-MOHJPFBDSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-20-12-14-21(15-13-20)26(32)28-24(27(33)30-16-8-4-5-9-17-30)18-22-19-31(36(34,35)29(2)3)25-11-7-6-10-23(22)25/h6-7,10-15,18-19H,4-5,8-9,16-17H2,1-3H3,(H,28,32)/b24-18-.
What are the key properties of N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 508.64 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 46262034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).