1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane

C13H17BrClNO3S — CID 31673056

IUPAC1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H17BrClNO3S/c1-19-13-11(14)8-10(15)9-12(13)20(17,18)16-6-4-2-3-5-7-16/h8-9H,2-7H2,1H3
InChIKeyTTZBPZAHGMZSRX-UHFFFAOYSA-N
MW382.71 g/mol
LogP3.68
Rot. Bonds3

About 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane

1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane (PubChem CID 31673056) has the molecular formula C13H17BrClNO3S and a molecular weight of 382.71 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane
PubChem CID31673056
Molecular FormulaC13H17BrClNO3S
Molecular Weight382.71 g/mol
Exact Mass380.98
IUPAC Name1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H17BrClNO3S/c1-19-13-11(14)8-10(15)9-12(13)20(17,18)16-6-4-2-3-5-7-16/h8-9H,2-7H2,1H3
InChIKeyTTZBPZAHGMZSRX-UHFFFAOYSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane?
The IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane (CID 31673056) is 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane.
What is the SMILES notation for 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane?
The canonical SMILES for 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane is COc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane?
The InChIKey is TTZBPZAHGMZSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO3S/c1-19-13-11(14)8-10(15)9-12(13)20(17,18)16-6-4-2-3-5-7-16/h8-9H,2-7H2,1H3.
What are the key properties of 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane?
1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane has a molecular weight of 382.71 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylazepane is sourced from PubChem (CID 31673056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).