1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid

C22H27NO6S — CID 54546536

IUPAC1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2(COCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H27NO6S/c1-28-19-10-12-20(13-11-19)30(26,27)23-15-7-3-6-14-22(23,21(24)25)17-29-16-18-8-4-2-5-9-18/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H,24,25)
InChIKeyZGXJBBJZMLZLHG-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.30
Rot. Bonds8

About 1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid

1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid (PubChem CID 54546536) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid
PubChem CID54546536
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Name1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2(COCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H27NO6S/c1-28-19-10-12-20(13-11-19)30(26,27)23-15-7-3-6-14-22(23,21(24)25)17-29-16-18-8-4-2-5-9-18/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H,24,25)
InChIKeyZGXJBBJZMLZLHG-UHFFFAOYSA-N
XLogP3.30
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid (CID 54546536) is 1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid is COc1ccc(S(=O)(=O)N2CCCCCC2(COCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid?
The InChIKey is ZGXJBBJZMLZLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-28-19-10-12-20(13-11-19)30(26,27)23-15-7-3-6-14-22(23,21(24)25)17-29-16-18-8-4-2-5-9-18/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H,24,25).
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid?
1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-2-(phenylmethoxymethyl)azepane-2-carboxylic acid is sourced from PubChem (CID 54546536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).