[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

C23H27NO5S — CID 5109511

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C23H27NO5S/c1-17-7-8-18(2)21(15-17)22(25)16-29-23(26)19-9-11-20(12-10-19)30(27,28)24-13-5-3-4-6-14-24/h7-12,15H,3-6,13-14,16H2,1-2H3
InChIKeyDGUANEPDLDJQNF-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.91
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 5109511) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID5109511
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C23H27NO5S/c1-17-7-8-18(2)21(15-17)22(25)16-29-23(26)19-9-11-20(12-10-19)30(27,28)24-13-5-3-4-6-14-24/h7-12,15H,3-6,13-14,16H2,1-2H3
InChIKeyDGUANEPDLDJQNF-UHFFFAOYSA-N
XLogP3.91
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 46791995
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7604785
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668944
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 23853273
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23909862
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510945
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
CID 9386955
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5203768
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 5109511) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is Cc1ccc(C)c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is DGUANEPDLDJQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-17-7-8-18(2)21(15-17)22(25)16-29-23(26)19-9-11-20(12-10-19)30(27,28)24-13-5-3-4-6-14-24/h7-12,15H,3-6,13-14,16H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 429.54 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 5109511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).