1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one

C15H20BrNO3S — CID 4691630

IUPAC1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCCCCC1
InChIInChI=1S/C15H20BrNO3S/c16-13-5-7-14(8-6-13)21(19,20)12-9-15(18)17-10-3-1-2-4-11-17/h5-8H,1-4,9-12H2
InChIKeyRGTLNPUHKCHEAY-UHFFFAOYSA-N
MW374.30 g/mol
LogP3.02
Rot. Bonds4

About 1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one

1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one (PubChem CID 4691630) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one
PubChem CID4691630
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Name1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCCCCC1
InChIInChI=1S/C15H20BrNO3S/c16-13-5-7-14(8-6-13)21(19,20)12-9-15(18)17-10-3-1-2-4-11-17/h5-8H,1-4,9-12H2
InChIKeyRGTLNPUHKCHEAY-UHFFFAOYSA-N
XLogP3.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one (CID 4691630) is 1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one is O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one?
The InChIKey is RGTLNPUHKCHEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c16-13-5-7-14(8-6-13)21(19,20)12-9-15(18)17-10-3-1-2-4-11-17/h5-8H,1-4,9-12H2.
What are the key properties of 1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one?
1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one has a molecular weight of 374.30 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one is sourced from PubChem (CID 4691630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).