[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

C22H24BrFN2O6S — CID 16509301

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H24BrFN2O6S/c1-31-19-9-6-15(12-20(19)33(29,30)26-10-4-2-3-5-11-26)22(28)32-14-21(27)25-18-8-7-16(23)13-17(18)24/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,25,27)
InChIKeyQTAKHTAADWIZDU-UHFFFAOYSA-N
MW543.41 g/mol
LogP3.96
Rot. Bonds7

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (PubChem CID 16509301) has the molecular formula C22H24BrFN2O6S and a molecular weight of 543.41 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
PubChem CID16509301
Molecular FormulaC22H24BrFN2O6S
Molecular Weight543.41 g/mol
Exact Mass542.05
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H24BrFN2O6S/c1-31-19-9-6-15(12-20(19)33(29,30)26-10-4-2-3-5-11-26)22(28)32-14-21(27)25-18-8-7-16(23)13-17(18)24/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,25,27)
InChIKeyQTAKHTAADWIZDU-UHFFFAOYSA-N
XLogP3.96
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509340
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509137
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596385
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522179
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42964173
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513870
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42964549
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509135
[2-(2-bromoanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 42967046
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 55400002
[2-(3-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305639

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (CID 16509301) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The InChIKey is QTAKHTAADWIZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN2O6S/c1-31-19-9-6-15(12-20(19)33(29,30)26-10-4-2-3-5-11-26)22(28)32-14-21(27)25-18-8-7-16(23)13-17(18)24/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,25,27).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate has a molecular weight of 543.41 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is sourced from PubChem (CID 16509301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).