2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

C22H29N3O4S — CID 50875446

IUPAC2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1
InChIInChI=1S/C22H29N3O4S/c1-17-4-7-19(8-5-17)29-15-10-23-22(26)21-16-20(9-6-18(21)2)30(27,28)25-13-11-24(3)12-14-25/h4-9,16H,10-15H2,1-3H3,(H,23,26)
InChIKeyKZVVLFHNMTWPAV-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.05
Rot. Bonds7

About 2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 50875446) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID50875446
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1
InChIInChI=1S/C22H29N3O4S/c1-17-4-7-19(8-5-17)29-15-10-23-22(26)21-16-20(9-6-18(21)2)30(27,28)25-13-11-24(3)12-14-25/h4-9,16H,10-15H2,1-3H3,(H,23,26)
InChIKeyKZVVLFHNMTWPAV-UHFFFAOYSA-N
XLogP2.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.05
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

2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969062
2-methyl-N-(2-phenoxyethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26677034
2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875457
N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968828
2-chloro-N-[2-(4-chlorophenoxy)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 30502848
N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969585
2-chloro-N-(3-ethoxypropyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969395
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine
CID 110409854
5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide
CID 28590378
N-(2,4-dimethylpentan-3-yl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968871
N-[3-(2-fluorophenoxy)propyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24517770
N-(3-chloro-4-methylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968879

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 50875446) is 2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1.
What is the InChIKey of 2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is KZVVLFHNMTWPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-17-4-7-19(8-5-17)29-15-10-23-22(26)21-16-20(9-6-18(21)2)30(27,28)25-13-11-24(3)12-14-25/h4-9,16H,10-15H2,1-3H3,(H,23,26).
What are the key properties of 2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 431.56 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 50875446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).