[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

C22H26N2O5S — CID 2557921

IUPAC[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-17-8-4-5-9-20(17)23-21(25)16-29-22(26)18-10-12-19(13-11-18)30(27,28)24-14-6-2-3-7-15-24/h4-5,8-13H,2-3,6-7,14-16H2,1H3,(H,23,25)
InChIKeyGTDWPCSSFGEUBC-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.36
Rot. Bonds6

About [2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2557921) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID2557921
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-17-8-4-5-9-20(17)23-21(25)16-29-22(26)18-10-12-19(13-11-18)30(27,28)24-14-6-2-3-7-15-24/h4-5,8-13H,2-3,6-7,14-16H2,1H3,(H,23,25)
InChIKeyGTDWPCSSFGEUBC-UHFFFAOYSA-N
XLogP3.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803720
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 35573931
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553575
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 5218006
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557940
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2556896
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4803223
(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767619
[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 3952415
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4832314
[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30522169

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 2557921) is [2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is Cc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is GTDWPCSSFGEUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-17-8-4-5-9-20(17)23-21(25)16-29-22(26)18-10-12-19(13-11-18)30(27,28)24-14-6-2-3-7-15-24/h4-5,8-13H,2-3,6-7,14-16H2,1H3,(H,23,25).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 430.53 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2557921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).