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

C22H25ClN2O6S — CID 55488919

IUPACdimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C22H25ClN2O6S/c1-30-21(26)17-6-9-19(22(27)31-2)20(14-17)32(28,29)25-11-3-10-24(12-13-25)15-16-4-7-18(23)8-5-16/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyRWDKTCLTTUPWRO-UHFFFAOYSA-N
MW480.97 g/mol
LogP2.81
Rot. Bonds6

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

dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate (PubChem CID 55488919) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
PubChem CID55488919
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Namedimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C22H25ClN2O6S/c1-30-21(26)17-6-9-19(22(27)31-2)20(14-17)32(28,29)25-11-3-10-24(12-13-25)15-16-4-7-18(23)8-5-16/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyRWDKTCLTTUPWRO-UHFFFAOYSA-N
XLogP2.81
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 55461264
dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55361758
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
(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3979318
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481
methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 8757915
methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate
CID 30872528
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate (CID 55488919) is dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate?
The InChIKey is RWDKTCLTTUPWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c1-30-21(26)17-6-9-19(22(27)31-2)20(14-17)32(28,29)25-11-3-10-24(12-13-25)15-16-4-7-18(23)8-5-16/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate?
dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate has a molecular weight of 480.97 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 55488919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).