methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate

C21H24N4O4S — CID 55534363

IUPACmethyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H24N4O4S/c1-29-21(26)19-13-18(30(23,27)28)7-8-20(19)25-10-2-9-24(11-12-25)15-17-5-3-16(14-22)4-6-17/h3-8,13H,2,9-12,15H2,1H3,(H2,23,27,28)
InChIKeyJLBABLXPKWXPEA-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.70
Rot. Bonds5

About methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate

methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate (PubChem CID 55534363) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate
PubChem CID55534363
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Namemethyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H24N4O4S/c1-29-21(26)19-13-18(30(23,27)28)7-8-20(19)25-10-2-9-24(11-12-25)15-17-5-3-16(14-22)4-6-17/h3-8,13H,2,9-12,15H2,1H3,(H2,23,27,28)
InChIKeyJLBABLXPKWXPEA-UHFFFAOYSA-N
XLogP1.70
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate
CID 36592451
dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 55461264
3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide
CID 55368190
methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate
CID 55533626
methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate
CID 56821954
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 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate
CID 118695822
methyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate
CID 165147433
methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55540068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate (CID 55534363) is methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate?
The InChIKey is JLBABLXPKWXPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-29-21(26)19-13-18(30(23,27)28)7-8-20(19)25-10-2-9-24(11-12-25)15-17-5-3-16(14-22)4-6-17/h3-8,13H,2,9-12,15H2,1H3,(H2,23,27,28).
What are the key properties of methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate?
methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate has a molecular weight of 428.51 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate is sourced from PubChem (CID 55534363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).