[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate

C22H26FN3O5S — CID 27997816

IUPAC[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(F)cc2N)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H26FN3O5S/c1-15-6-8-17(13-20(15)32(29,30)26-10-4-2-3-5-11-26)25-21(27)14-31-22(28)18-9-7-16(23)12-19(18)24/h6-9,12-13H,2-5,10-11,14,24H2,1H3,(H,25,27)
InChIKeyROGIVAJKRNFIJF-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.08
Rot. Bonds6

About [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate

[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate (PubChem CID 27997816) has the molecular formula C22H26FN3O5S and a molecular weight of 463.53 g/mol. Its IUPAC name is [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
PubChem CID27997816
Molecular FormulaC22H26FN3O5S
Molecular Weight463.53 g/mol
Exact Mass463.16
IUPAC Name[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(F)cc2N)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H26FN3O5S/c1-15-6-8-17(13-20(15)32(29,30)26-10-4-2-3-5-11-26)25-21(27)14-31-22(28)18-9-7-16(23)12-19(18)24/h6-9,12-13H,2-5,10-11,14,24H2,1H3,(H,25,27)
InChIKeyROGIVAJKRNFIJF-UHFFFAOYSA-N
XLogP3.08
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4616264
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate
CID 26984401
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4876007
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
[2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2348151
[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylbenzoate
CID 18776911
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 42962828
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 4839115
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4097492
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932696
2-(2-formylphenoxy)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7763032

Frequently Asked Questions

What is the IUPAC name of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The IUPAC name of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate (CID 27997816) is [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(F)cc2N)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The InChIKey is ROGIVAJKRNFIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5S/c1-15-6-8-17(13-20(15)32(29,30)26-10-4-2-3-5-11-26)25-21(27)14-31-22(28)18-9-7-16(23)12-19(18)24/h6-9,12-13H,2-5,10-11,14,24H2,1H3,(H,25,27).
What are the key properties of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate has a molecular weight of 463.53 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 27997816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).