dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate

C23H27NO7S — CID 26545109

IUPACdimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCCC[C@@H]2c2ccc(OC)cc2)c1
InChIInChI=1S/C23H27NO7S/c1-29-19-10-8-16(9-11-19)21-7-5-4-6-12-24(21)32(27,28)20-14-17(22(25)30-2)13-18(15-20)23(26)31-3/h8-11,13-15,21H,4-7,12H2,1-3H3/t21-/m1/s1
InChIKeyRKHLCCAUBZGVDV-OAQYLSRUSA-N
MW461.54 g/mol
LogP3.57
Rot. Bonds6

About dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate

dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate (PubChem CID 26545109) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate
PubChem CID26545109
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Namedimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCCC[C@@H]2c2ccc(OC)cc2)c1
InChIInChI=1S/C23H27NO7S/c1-29-19-10-8-16(9-11-19)21-7-5-4-6-12-24(21)32(27,28)20-14-17(22(25)30-2)13-18(15-20)23(26)31-3/h8-11,13-15,21H,4-7,12H2,1-3H3/t21-/m1/s1
InChIKeyRKHLCCAUBZGVDV-OAQYLSRUSA-N
XLogP3.57
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 46514637
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 51320524
(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane
CID 95078922
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 134017312
methyl 3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 18148414
dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119969379
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 17486697
methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 55515450

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate (CID 26545109) is dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCCC[C@@H]2c2ccc(OC)cc2)c1.
What is the InChIKey of dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The InChIKey is RKHLCCAUBZGVDV-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-29-19-10-8-16(9-11-19)21-7-5-4-6-12-24(21)32(27,28)20-14-17(22(25)30-2)13-18(15-20)23(26)31-3/h8-11,13-15,21H,4-7,12H2,1-3H3/t21-/m1/s1.
What are the key properties of dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate?
dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate has a molecular weight of 461.54 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 26545109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).