[2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate

C19H26N2O5S — CID 46679189

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C19H26N2O5S/c1-14-6-9-16(27(24,25)20-15-7-8-15)12-17(14)19(23)26-13-18(22)21-10-4-2-3-5-11-21/h6,9,12,15,20H,2-5,7-8,10-11,13H2,1H3
InChIKeyBFUJLKZOBJPTBJ-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.00
Rot. Bonds6

About [2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate

[2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate (PubChem CID 46679189) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
PubChem CID46679189
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C19H26N2O5S/c1-14-6-9-16(27(24,25)20-15-7-8-15)12-17(14)19(23)26-13-18(22)21-10-4-2-3-5-11-21/h6,9,12,15,20H,2-5,7-8,10-11,13H2,1H3
InChIKeyBFUJLKZOBJPTBJ-UHFFFAOYSA-N
XLogP2.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849759
cyclohexylmethyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679136
[2-(butan-2-ylamino)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679679
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55489788
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679220
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 41399101
benzyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679142
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18202293
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate
CID 2346750
(4-chlorophenyl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55490032
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849377
[2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46603077

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate (CID 46679189) is [2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate is Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCC(=O)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The InChIKey is BFUJLKZOBJPTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-14-6-9-16(27(24,25)20-15-7-8-15)12-17(14)19(23)26-13-18(22)21-10-4-2-3-5-11-21/h6,9,12,15,20H,2-5,7-8,10-11,13H2,1H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate has a molecular weight of 394.49 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 46679189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).