(2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

C23H29NO7S — CID 24979365

IUPAC(2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1cccc(OC)c1OC
InChIInChI=1S/C23H29NO7S/c1-28-20-12-11-18(32(26,27)24-13-6-4-5-7-14-24)15-19(20)23(25)31-16-17-9-8-10-21(29-2)22(17)30-3/h8-12,15H,4-7,13-14,16H2,1-3H3
InChIKeyRAQALMDAWKUIPK-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.63
Rot. Bonds8

About (2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

(2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 24979365) has the molecular formula C23H29NO7S and a molecular weight of 463.55 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID24979365
Molecular FormulaC23H29NO7S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Name(2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1cccc(OC)c1OC
InChIInChI=1S/C23H29NO7S/c1-28-20-12-11-18(32(26,27)24-13-6-4-5-7-14-24)15-19(20)23(25)31-16-17-9-8-10-21(29-2)22(17)30-3/h8-12,15H,4-7,13-14,16H2,1-3H3
InChIKeyRAQALMDAWKUIPK-UHFFFAOYSA-N
XLogP3.63
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of (2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (CID 24979365) is (2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for (2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for (2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1cccc(OC)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is RAQALMDAWKUIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7S/c1-28-20-12-11-18(32(26,27)24-13-6-4-5-7-14-24)15-19(20)23(25)31-16-17-9-8-10-21(29-2)22(17)30-3/h8-12,15H,4-7,13-14,16H2,1-3H3.
What are the key properties of (2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
(2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 463.55 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 24979365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).