N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide

C22H28N2O3S — CID 53281826

IUPACN-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)c1
InChIInChI=1S/C22H28N2O3S/c1-15-7-8-16(2)20(13-15)18(4)23-22(25)21-14-19(10-9-17(21)3)28(26,27)24-11-5-6-12-24/h7-10,13-14,18H,5-6,11-12H2,1-4H3,(H,23,25)
InChIKeyHSYOZTRNOIRVMP-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.89
Rot. Bonds5

About N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide

N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 53281826) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID53281826
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)c1
InChIInChI=1S/C22H28N2O3S/c1-15-7-8-16(2)20(13-15)18(4)23-22(25)21-14-19(10-9-17(21)3)28(26,27)24-11-5-6-12-24/h7-10,13-14,18H,5-6,11-12H2,1-4H3,(H,23,25)
InChIKeyHSYOZTRNOIRVMP-UHFFFAOYSA-N
XLogP3.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-methyl-5-piperidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217999
2-methyl-N-[1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 43875293
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28564653
2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 132674881
N-[1-(2,4-dimethylphenyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 43885091
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133218003
5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide
CID 93486725
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 41077425
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281847
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide (CID 53281826) is N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccc(C)c(C(C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)c1.
What is the InChIKey of N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is HSYOZTRNOIRVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-15-7-8-16(2)20(13-15)18(4)23-22(25)21-14-19(10-9-17(21)3)28(26,27)24-11-5-6-12-24/h7-10,13-14,18H,5-6,11-12H2,1-4H3,(H,23,25).
What are the key properties of N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide?
N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 400.54 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 53281826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).