N-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

C25H34N4O3S — CID 123410578

IUPACN-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(=O)N1CCN(C2=C(C#N)CC(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)C=C2)CC1
InChIInChI=1S/C25H34N4O3S/c1-20(2)17-29(33(31,32)19-22-7-5-4-6-8-22)18-23-9-10-25(24(15-23)16-26)28-13-11-27(12-14-28)21(3)30/h4-10,20,23H,11-15,17-19H2,1-3H3
InChIKeyOLPJWDQXXIVNFI-UHFFFAOYSA-N
MW470.64 g/mol
LogP2.99
Rot. Bonds8

About N-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

N-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (PubChem CID 123410578) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
PubChem CID123410578
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(=O)N1CCN(C2=C(C#N)CC(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)C=C2)CC1
InChIInChI=1S/C25H34N4O3S/c1-20(2)17-29(33(31,32)19-22-7-5-4-6-8-22)18-23-9-10-25(24(15-23)16-26)28-13-11-27(12-14-28)21(3)30/h4-10,20,23H,11-15,17-19H2,1-3H3
InChIKeyOLPJWDQXXIVNFI-UHFFFAOYSA-N
XLogP2.99
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Benzylsulfonylpiperazin-1-yl)-3-methylbutan-1-one
CID 3145548
1-[4-[(2-Fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone
CID 127699597
[1-(ethylsulfonyl)piperidin-4-yl]{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methanone
CID 6471147
5-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 27757457
N-[2-[2-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 132469722
4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile
CID 146340793
4-[1-[1-[2-[Di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 146373032
1-(3,5-Dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
CID 4818697
1-(3,5-dimethylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 6214864
2-(4-benzylsulfonylpiperazin-1-yl)-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 8163027
2-(4-benzylsulfonylpiperazin-1-yl)-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 8163030
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 8163037

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (CID 123410578) is N-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is CC(=O)N1CCN(C2=C(C#N)CC(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)C=C2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The InChIKey is OLPJWDQXXIVNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-20(2)17-29(33(31,32)19-22-7-5-4-6-8-22)18-23-9-10-25(24(15-23)16-26)28-13-11-27(12-14-28)21(3)30/h4-10,20,23H,11-15,17-19H2,1-3H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
N-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide has a molecular weight of 470.64 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 123410578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).