dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate

C23H25N3O6S — CID 55461264

IUPACdimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C23H25N3O6S/c1-31-22(27)19-8-9-20(23(28)32-2)21(14-19)33(29,30)26-11-3-10-25(12-13-26)16-18-6-4-17(15-24)5-7-18/h4-9,14H,3,10-13,16H2,1-2H3
InChIKeyKSKPGHZZIIPZMI-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.03
Rot. Bonds6

About dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate

dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate (PubChem CID 55461264) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
PubChem CID55461264
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Namedimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C23H25N3O6S/c1-31-22(27)19-8-9-20(23(28)32-2)21(14-19)33(29,30)26-11-3-10-25(12-13-26)16-18-6-4-17(15-24)5-7-18/h4-9,14H,3,10-13,16H2,1-2H3
InChIKeyKSKPGHZZIIPZMI-UHFFFAOYSA-N
XLogP2.03
TPSA117.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 55488919
dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55361758
methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate
CID 55534363
methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 31376382
(4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2673251
4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 134017714
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8800456
4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56581944
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55906541
methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate
CID 19614473
dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 55352650

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate (CID 55461264) is dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate?
The InChIKey is KSKPGHZZIIPZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-31-22(27)19-8-9-20(23(28)32-2)21(14-19)33(29,30)26-11-3-10-25(12-13-26)16-18-6-4-17(15-24)5-7-18/h4-9,14H,3,10-13,16H2,1-2H3.
What are the key properties of dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate?
dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate has a molecular weight of 471.54 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 55461264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).