4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one

C16H23BrN2O2S — CID 119563475

IUPAC4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
SMILESCNC1CCN(C(=O)CCCS(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O2S/c1-18-14-8-10-19(11-9-14)16(20)3-2-12-22(21)15-6-4-13(17)5-7-15/h4-7,14,18H,2-3,8-12H2,1H3
InChIKeyWXAKIGKSESRRSI-UHFFFAOYSA-N
MW387.34 g/mol
LogP2.55
Rot. Bonds6

About 4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one

4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one (PubChem CID 119563475) has the molecular formula C16H23BrN2O2S and a molecular weight of 387.34 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
PubChem CID119563475
Molecular FormulaC16H23BrN2O2S
Molecular Weight387.34 g/mol
Exact Mass386.07
IUPAC Name4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
SMILESCNC1CCN(C(=O)CCCS(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O2S/c1-18-14-8-10-19(11-9-14)16(20)3-2-12-22(21)15-6-4-13(17)5-7-15/h4-7,14,18H,2-3,8-12H2,1H3
InChIKeyWXAKIGKSESRRSI-UHFFFAOYSA-N
XLogP2.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one (CID 119563475) is 4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one is CNC1CCN(C(=O)CCCS(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
The InChIKey is WXAKIGKSESRRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2S/c1-18-14-8-10-19(11-9-14)16(20)3-2-12-22(21)15-6-4-13(17)5-7-15/h4-7,14,18H,2-3,8-12H2,1H3.
What are the key properties of 4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one has a molecular weight of 387.34 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 119563475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).