1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane

C17H20BrNO3S2 — CID 121147281

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCN(S(=O)(=O)c3ccc(Br)s3)C2)cc1
InChIInChI=1S/C17H20BrNO3S2/c1-22-15-7-5-13(6-8-15)14-4-2-3-11-19(12-14)24(20,21)17-10-9-16(18)23-17/h5-10,14H,2-4,11-12H2,1H3
InChIKeyBCRANTZSDSYTIU-UHFFFAOYSA-N
MW430.39 g/mol
LogP4.48
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane

1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane (PubChem CID 121147281) has the molecular formula C17H20BrNO3S2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane
PubChem CID121147281
Molecular FormulaC17H20BrNO3S2
Molecular Weight430.39 g/mol
Exact Mass429.01
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCN(S(=O)(=O)c3ccc(Br)s3)C2)cc1
InChIInChI=1S/C17H20BrNO3S2/c1-22-15-7-5-13(6-8-15)14-4-2-3-11-19(12-14)24(20,21)17-10-9-16(18)23-17/h5-10,14H,2-4,11-12H2,1H3
InChIKeyBCRANTZSDSYTIU-UHFFFAOYSA-N
XLogP4.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane (CID 121147281) is 1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane is COc1ccc(C2CCCCN(S(=O)(=O)c3ccc(Br)s3)C2)cc1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane?
The InChIKey is BCRANTZSDSYTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3S2/c1-22-15-7-5-13(6-8-15)14-4-2-3-11-19(12-14)24(20,21)17-10-9-16(18)23-17/h5-10,14H,2-4,11-12H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane?
1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane has a molecular weight of 430.39 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane is sourced from PubChem (CID 121147281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).