4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide

C22H29N3O3S — CID 99968757

IUPAC4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide
SMILESCc1ccc(C(=O)NCCCc2ccccc2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C22H29N3O3S/c1-18-10-11-20(22(26)23-12-6-9-19-7-4-3-5-8-19)17-21(18)29(27,28)25-15-13-24(2)14-16-25/h3-5,7-8,10-11,17H,6,9,12-16H2,1-2H3,(H,23,26)
InChIKeyOKJVTFZGZFGFAD-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.29
Rot. Bonds7

About 4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide

4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide (PubChem CID 99968757) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide.

Molecular Properties

Compound Name4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide
PubChem CID99968757
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide
SMILESCc1ccc(C(=O)NCCCc2ccccc2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C22H29N3O3S/c1-18-10-11-20(22(26)23-12-6-9-19-7-4-3-5-8-19)17-21(18)29(27,28)25-15-13-24(2)14-16-25/h3-5,7-8,10-11,17H,6,9,12-16H2,1-2H3,(H,23,26)
InChIKeyOKJVTFZGZFGFAD-UHFFFAOYSA-N
XLogP2.29
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875478
N-benzyl-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1331917
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220
N-(3-phenylpropyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349231
4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 45314761
N-[3-(3,4-dichlorophenyl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 60583878
3-(diethylsulfamoyl)-4-methyl-N-(3-phenylpropyl)benzamide
CID 27647029
N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18271711
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-pentylbenzamide
CID 99969242
N-(3-phenylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688937
3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide
CID 7357086
N-hexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8886322

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide?
The IUPAC name of 4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide (CID 99968757) is 4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide.
What is the SMILES notation for 4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide?
The canonical SMILES for 4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide is Cc1ccc(C(=O)NCCCc2ccccc2)cc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide?
The InChIKey is OKJVTFZGZFGFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-18-10-11-20(22(26)23-12-6-9-19-7-4-3-5-8-19)17-21(18)29(27,28)25-15-13-24(2)14-16-25/h3-5,7-8,10-11,17H,6,9,12-16H2,1-2H3,(H,23,26).
What are the key properties of 4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide?
4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide has a molecular weight of 415.56 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide is sourced from PubChem (CID 99968757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).