3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one

C15H20BrNO3S — CID 4655622

IUPAC3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrNO3S/c1-12-6-9-17(10-7-12)15(18)8-11-21(19,20)14-4-2-13(16)3-5-14/h2-5,12H,6-11H2,1H3
InChIKeyUHNQNLZEJHTZTF-UHFFFAOYSA-N
MW374.30 g/mol
LogP2.87
Rot. Bonds4

About 3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one

3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 4655622) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID4655622
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Name3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrNO3S/c1-12-6-9-17(10-7-12)15(18)8-11-21(19,20)14-4-2-13(16)3-5-14/h2-5,12H,6-11H2,1H3
InChIKeyUHNQNLZEJHTZTF-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one (CID 4655622) is 3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)CCS(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is UHNQNLZEJHTZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-12-6-9-17(10-7-12)15(18)8-11-21(19,20)14-4-2-13(16)3-5-14/h2-5,12H,6-11H2,1H3.
What are the key properties of 3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one?
3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 374.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 4655622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).