N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide

C21H28N4O3S — CID 41478998

IUPACN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2C)CC1
InChIInChI=1S/C21H28N4O3S/c1-4-24-11-13-25(14-12-24)20-10-9-19(15-16(20)2)22-21(26)17-5-7-18(8-6-17)23-29(3,27)28/h5-10,15,23H,4,11-14H2,1-3H3,(H,22,26)
InChIKeyPTYMNGVUKNIKJG-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.76
Rot. Bonds6

About N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide

N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide (PubChem CID 41478998) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide
PubChem CID41478998
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2C)CC1
InChIInChI=1S/C21H28N4O3S/c1-4-24-11-13-25(14-12-24)20-10-9-19(15-16(20)2)22-21(26)17-5-7-18(8-6-17)23-29(3,27)28/h5-10,15,23H,4,11-14H2,1-3H3,(H,22,26)
InChIKeyPTYMNGVUKNIKJG-UHFFFAOYSA-N
XLogP2.76
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide
CID 27050616
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 17455355
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37023704
4-chloro-3-(diethylsulfamoyl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide
CID 27298805
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 46430491
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide
CID 46644357
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24525567
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-2-(4-phenylphenyl)acetamide
CID 27050656
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]cyclohex-3-ene-1-carboxamide
CID 24525499
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 24525445
5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146061009
N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzamide
CID 112809859

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide (CID 41478998) is N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide is CCN1CCN(c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2C)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide?
The InChIKey is PTYMNGVUKNIKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-4-24-11-13-25(14-12-24)20-10-9-19(15-16(20)2)22-21(26)17-5-7-18(8-6-17)23-29(3,27)28/h5-10,15,23H,4,11-14H2,1-3H3,(H,22,26).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide?
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide has a molecular weight of 416.55 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide is sourced from PubChem (CID 41478998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).