1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane

C21H27NO5S — CID 121147234

IUPAC1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1
InChIInChI=1S/C21H27NO5S/c1-25-18-9-7-16(8-10-18)17-6-4-5-13-22(15-17)28(23,24)21-14-19(26-2)11-12-20(21)27-3/h7-12,14,17H,4-6,13,15H2,1-3H3
InChIKeyMVYSBQKKWLMPHW-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.67
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane

1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane (PubChem CID 121147234) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
PubChem CID121147234
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1
InChIInChI=1S/C21H27NO5S/c1-25-18-9-7-16(8-10-18)17-6-4-5-13-22(15-17)28(23,24)21-14-19(26-2)11-12-20(21)27-3/h7-12,14,17H,4-6,13,15H2,1-3H3
InChIKeyMVYSBQKKWLMPHW-UHFFFAOYSA-N
XLogP3.67
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084274
1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane
CID 121146270
1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147273
1-(2,5-dimethoxyphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62534672
1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147259
1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147289
(3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 99876889
1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine
CID 45178348
2-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 99963762
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 132675743
1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147281
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872907

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
The IUPAC name of 1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane (CID 121147234) is 1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane is COc1ccc(C2CCCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
The InChIKey is MVYSBQKKWLMPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-25-18-9-7-16(8-10-18)17-6-4-5-13-22(15-17)28(23,24)21-14-19(26-2)11-12-20(21)27-3/h7-12,14,17H,4-6,13,15H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane has a molecular weight of 405.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane is sourced from PubChem (CID 121147234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).