N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide

C22H29N3O4S — CID 99969585

IUPACN-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
SMILESCc1ccc(OCCNC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C22H29N3O4S/c1-18-3-9-21(10-4-18)29-16-11-23-22(26)20-7-5-19(6-8-20)17-30(27,28)25-14-12-24(2)13-15-25/h3-10H,11-17H2,1-2H3,(H,23,26)
InChIKeyLYAYLSTYTHULRH-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.88
Rot. Bonds8

About N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide

N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide (PubChem CID 99969585) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
PubChem CID99969585
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
SMILESCc1ccc(OCCNC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C22H29N3O4S/c1-18-3-9-21(10-4-18)29-16-11-23-22(26)20-7-5-19(6-8-20)17-30(27,28)25-14-12-24(2)13-15-25/h3-10H,11-17H2,1-2H3,(H,23,26)
InChIKeyLYAYLSTYTHULRH-UHFFFAOYSA-N
XLogP1.88
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969635
N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969584
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
1-[(4-fluorophenyl)methylsulfonyl]-N-[2-(4-methylphenoxy)ethyl]piperidine-4-carboxamide
CID 30388912
2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875446
N-(2,4-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969463
N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 92675752
4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 99969536
4-fluoro-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 7761255
N-[2-(4-methoxyphenyl)ethyl]-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 99959532
N-[(2S)-1-methoxypropan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 95396865

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The IUPAC name of N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide (CID 99969585) is N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide.
What is the SMILES notation for N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The canonical SMILES for N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide is Cc1ccc(OCCNC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The InChIKey is LYAYLSTYTHULRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-18-3-9-21(10-4-18)29-16-11-23-22(26)20-7-5-19(6-8-20)17-30(27,28)25-14-12-24(2)13-15-25/h3-10H,11-17H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide has a molecular weight of 431.56 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide is sourced from PubChem (CID 99969585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).