4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide

C22H29N3O3S — CID 99969536

IUPAC4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1cc(C)c(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)c(C)c1
InChIInChI=1S/C22H29N3O3S/c1-16-13-17(2)21(18(3)14-16)23-22(26)20-7-5-19(6-8-20)15-29(27,28)25-11-9-24(4)10-12-25/h5-8,13-14H,9-12,15H2,1-4H3,(H,23,26)
InChIKeyCEASJNNQNSWJIW-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.94
Rot. Bonds5

About 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide

4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide (PubChem CID 99969536) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide
PubChem CID99969536
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1cc(C)c(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)c(C)c1
InChIInChI=1S/C22H29N3O3S/c1-16-13-17(2)21(18(3)14-16)23-22(26)20-7-5-19(6-8-20)15-29(27,28)25-11-9-24(4)10-12-25/h5-8,13-14H,9-12,15H2,1-4H3,(H,23,26)
InChIKeyCEASJNNQNSWJIW-UHFFFAOYSA-N
XLogP2.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969463
N-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969491
4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 100523110
N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969605
N-[1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 132664899
N-(2-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969488
N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969585
N-(4-iodo-2-methylphenyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 46763294
N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969584
N-[(2S)-1-methoxypropan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 95396865
N-[(2R)-1-methoxypropan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 95396866
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969635

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide (CID 99969536) is 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide is Cc1cc(C)c(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)c(C)c1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide?
The InChIKey is CEASJNNQNSWJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-16-13-17(2)21(18(3)14-16)23-22(26)20-7-5-19(6-8-20)15-29(27,28)25-11-9-24(4)10-12-25/h5-8,13-14H,9-12,15H2,1-4H3,(H,23,26).
What are the key properties of 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide?
4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide has a molecular weight of 415.56 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide is sourced from PubChem (CID 99969536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).