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

C22H25FN2O6S — CID 16509340

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H25FN2O6S/c1-30-19-11-10-16(14-20(19)32(28,29)25-12-6-2-3-7-13-25)22(27)31-15-21(26)24-18-9-5-4-8-17(18)23/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,24,26)
InChIKeyDUDGBJBQIMLWDT-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.19
Rot. Bonds7

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

[2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (PubChem CID 16509340) has the molecular formula C22H25FN2O6S and a molecular weight of 464.52 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
PubChem CID16509340
Molecular FormulaC22H25FN2O6S
Molecular Weight464.52 g/mol
Exact Mass464.14
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H25FN2O6S/c1-30-19-11-10-16(14-20(19)32(28,29)25-12-6-2-3-7-13-25)22(27)31-15-21(26)24-18-9-5-4-8-17(18)23/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,24,26)
InChIKeyDUDGBJBQIMLWDT-UHFFFAOYSA-N
XLogP3.19
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate with MolForge

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509137
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509301
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596385
[2-(2-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550543
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
[2-(2-bromoanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 42967046
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
[2-(3-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305639
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509286
[2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4675674
[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

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (CID 16509340) is [2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The InChIKey is DUDGBJBQIMLWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O6S/c1-30-19-11-10-16(14-20(19)32(28,29)25-12-6-2-3-7-13-25)22(27)31-15-21(26)24-18-9-5-4-8-17(18)23/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,24,26).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
[2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate has a molecular weight of 464.52 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is sourced from PubChem (CID 16509340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).