methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate

C15H22N2O4S — CID 56821954

IUPACmethyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCCC(C)CC1
InChIInChI=1S/C15H22N2O4S/c1-11-4-3-8-17(9-7-11)14-6-5-12(22(16,19)20)10-13(14)15(18)21-2/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,16,19,20)
InChIKeyBQADKJUESNVYCK-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.75
Rot. Bonds3

About methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate

methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate (PubChem CID 56821954) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate
PubChem CID56821954
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCCC(C)CC1
InChIInChI=1S/C15H22N2O4S/c1-11-4-3-8-17(9-7-11)14-6-5-12(22(16,19)20)10-13(14)15(18)21-2/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,16,19,20)
InChIKeyBQADKJUESNVYCK-UHFFFAOYSA-N
XLogP1.75
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate
CID 55534293
methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate
CID 55533626
methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539991
methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate
CID 55534420
methyl 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539415
methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55540068
methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate
CID 55534363
methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539490
methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate
CID 55544412
methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate
CID 55923990
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994131

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate (CID 56821954) is methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCCC(C)CC1.
What is the InChIKey of methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate?
The InChIKey is BQADKJUESNVYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-11-4-3-8-17(9-7-11)14-6-5-12(22(16,19)20)10-13(14)15(18)21-2/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,16,19,20).
What are the key properties of methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate?
methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate has a molecular weight of 326.42 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate is sourced from PubChem (CID 56821954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).