N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

C21H27N3O3S — CID 99968828

IUPACN-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)c(C)c1
InChIInChI=1S/C21H27N3O3S/c1-15-5-8-20(17(3)13-15)22-21(25)19-14-18(7-6-16(19)2)28(26,27)24-11-9-23(4)10-12-24/h5-8,13-14H,9-12H2,1-4H3,(H,22,25)
InChIKeyXGZDPUAPKIHPGI-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.80
Rot. Bonds4

About N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 99968828) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID99968828
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)c(C)c1
InChIInChI=1S/C21H27N3O3S/c1-15-5-8-20(17(3)13-15)22-21(25)19-14-18(7-6-16(19)2)28(26,27)24-11-9-23(4)10-12-24/h5-8,13-14H,9-12H2,1-4H3,(H,22,25)
InChIKeyXGZDPUAPKIHPGI-UHFFFAOYSA-N
XLogP2.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-methylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968876
5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide
CID 53281830
N-(2,4-dimethylphenyl)-2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43853676
N-(3-chloro-4-methylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968879
N-(4-fluoro-2-methylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 26239904
N-(2,4-dimethylphenyl)-2-methyl-5-(methylsulfamoyl)benzamide
CID 51297738
N-(2,6-diethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968900
N-(2,4-dimethylpentan-3-yl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968871
5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide
CID 53281813
2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875446
2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875457
N-(3,5-dimethylphenyl)-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26696294

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 99968828) is N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is XGZDPUAPKIHPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-15-5-8-20(17(3)13-15)22-21(25)19-14-18(7-6-16(19)2)28(26,27)24-11-9-23(4)10-12-24/h5-8,13-14H,9-12H2,1-4H3,(H,22,25).
What are the key properties of N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 401.53 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 99968828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).