2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

C22H28ClN3O3S — CID 132674881

IUPAC2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c1
InChIInChI=1S/C22H28ClN3O3S/c1-15-5-6-16(2)19(13-15)17(3)24-22(27)20-14-18(7-8-21(20)23)30(28,29)26-11-9-25(4)10-12-26/h5-8,13-14,17H,9-12H2,1-4H3,(H,24,27)
InChIKeyMQUMKGSOTXSQOM-UHFFFAOYSA-N
MW450.00 g/mol
LogP3.38
Rot. Bonds5

About 2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 132674881) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID132674881
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c1
InChIInChI=1S/C22H28ClN3O3S/c1-15-5-6-16(2)19(13-15)17(3)24-22(27)20-14-18(7-8-21(20)23)30(28,29)26-11-9-25(4)10-12-26/h5-8,13-14,17H,9-12H2,1-4H3,(H,24,27)
InChIKeyMQUMKGSOTXSQOM-UHFFFAOYSA-N
XLogP3.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 53281826
2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969458
5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide
CID 99130925
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 51533910
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133218003
N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968747
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968748
2-chloro-N-[(1S)-1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969452
N-(2,4-dimethylpentan-3-yl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968871
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969032
N-[1-(2,4-dimethylphenyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 43885091

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 132674881) is 2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1ccc(C)c(C(C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is MQUMKGSOTXSQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-15-5-6-16(2)19(13-15)17(3)24-22(27)20-14-18(7-8-21(20)23)30(28,29)26-11-9-25(4)10-12-26/h5-8,13-14,17H,9-12H2,1-4H3,(H,24,27).
What are the key properties of 2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 450.00 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 132674881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).