1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane

C14H20BrNO4S — CID 566593

IUPAC1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane
SMILESCOc1cc(S(=O)(=O)N2CCCCCC2)c(OC)cc1Br
InChIInChI=1S/C14H20BrNO4S/c1-19-12-10-14(13(20-2)9-11(12)15)21(17,18)16-7-5-3-4-6-8-16/h9-10H,3-8H2,1-2H3
InChIKeyOBMPTPFILZPOKI-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.03
Rot. Bonds4

About 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane

1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane (PubChem CID 566593) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane
PubChem CID566593
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane
SMILESCOc1cc(S(=O)(=O)N2CCCCCC2)c(OC)cc1Br
InChIInChI=1S/C14H20BrNO4S/c1-19-12-10-14(13(20-2)9-11(12)15)21(17,18)16-7-5-3-4-6-8-16/h9-10H,3-8H2,1-2H3
InChIKeyOBMPTPFILZPOKI-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Bromo-2,5-dimethoxyphenyl)sulfonyl]-4-methylpiperazine
CID 660834
1-(2,5-Dimethoxyphenyl)sulfonylazepane
CID 654671
1-[(3-Bromo-4-methoxyphenyl)sulfonyl]azepane
CID 800461
4-bromo-N,N-diethyl-3-methoxybenzenesulfonamide
CID 850059
1-(4-Bromo-2,5-dimethoxybenzenesulfonyl)piperidine
CID 1143554
1-(5-Bromo-2-methoxyphenyl)sulfonylazepane
CID 839335
4-Bromo-2,5-dimethoxybenzene-1-sulfonyl chloride
CID 50876050
4-(4-Bromo-2,5-dimethoxybenzenesulfonyl)morpholine
CID 1143556
4-bromo-N-(3-(dimethylamino)propyl)-2,5-dimethoxybenzenesulfonamide
CID 8721951
1-((4-Bromo-2,5-dimethoxyphenyl)sulfonyl)piperidine-4-carboxamide
CID 15944023
2-(4-((4-Bromo-2,5-dimethoxyphenyl)sulfonyl)piperazin-1-yl)ethanol
CID 16210947
4-bromo-2,5-dimethoxy-N-(3-morpholinopropyl)benzenesulfonamide
CID 16644709

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane?
The IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane (CID 566593) is 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane.
What is the SMILES notation for 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane?
The canonical SMILES for 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane is COc1cc(S(=O)(=O)N2CCCCCC2)c(OC)cc1Br.
What is the InChIKey of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane?
The InChIKey is OBMPTPFILZPOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-19-12-10-14(13(20-2)9-11(12)15)21(17,18)16-7-5-3-4-6-8-16/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane?
1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane has a molecular weight of 378.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane is sourced from PubChem (CID 566593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).