2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide

C22H27ClN2O3S — CID 133218003

IUPAC2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
SMILESCc1cc(C)c(C(C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1C
InChIInChI=1S/C22H27ClN2O3S/c1-14-11-16(3)19(12-15(14)2)17(4)24-22(26)20-13-18(7-8-21(20)23)29(27,28)25-9-5-6-10-25/h7-8,11-13,17H,5-6,9-10H2,1-4H3,(H,24,26)
InChIKeyJTHMFUOSXFSWHI-UHFFFAOYSA-N
MW434.99 g/mol
LogP4.54
Rot. Bonds5

About 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide

2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide (PubChem CID 133218003) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
PubChem CID133218003
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC Name2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
SMILESCc1cc(C)c(C(C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1C
InChIInChI=1S/C22H27ClN2O3S/c1-14-11-16(3)19(12-15(14)2)17(4)24-22(26)20-13-18(7-8-21(20)23)29(27,28)25-9-5-6-10-25/h7-8,11-13,17H,5-6,9-10H2,1-4H3,(H,24,26)
InChIKeyJTHMFUOSXFSWHI-UHFFFAOYSA-N
XLogP4.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-piperidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217999
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230
N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 53281826
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-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 132674881
5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide
CID 93486725
methyl (2R)-2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 41130335
2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 30395314
2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9362538
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 133162556

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide?
The IUPAC name of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide (CID 133218003) is 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide?
The canonical SMILES for 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide is Cc1cc(C)c(C(C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1C.
What is the InChIKey of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide?
The InChIKey is JTHMFUOSXFSWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-14-11-16(3)19(12-15(14)2)17(4)24-22(26)20-13-18(7-8-21(20)23)29(27,28)25-9-5-6-10-25/h7-8,11-13,17H,5-6,9-10H2,1-4H3,(H,24,26).
What are the key properties of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide?
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide has a molecular weight of 434.99 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide is sourced from PubChem (CID 133218003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).