4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one

C24H28BrN5O4S — CID 22727114

IUPAC4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
SMILESCN(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)C2=Cc3ccc(Br)cc3OC2)CC1=O
InChIInChI=1S/C24H28BrN5O4S/c1-27(20-6-10-28(11-7-20)21-4-8-26-9-5-21)30-13-12-29(16-24(30)31)35(32,33)22-14-18-2-3-19(25)15-23(18)34-17-22/h2-5,8-9,14-15,20H,6-7,10-13,16-17H2,1H3
InChIKeyLLSGCIPOCDDACV-UHFFFAOYSA-N
MW562.49 g/mol
LogP2.57
Rot. Bonds5

About 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one

4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one (PubChem CID 22727114) has the molecular formula C24H28BrN5O4S and a molecular weight of 562.49 g/mol. Its IUPAC name is 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one.

Molecular Properties

Compound Name4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
PubChem CID22727114
Molecular FormulaC24H28BrN5O4S
Molecular Weight562.49 g/mol
Exact Mass561.10
IUPAC Name4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
SMILESCN(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)C2=Cc3ccc(Br)cc3OC2)CC1=O
InChIInChI=1S/C24H28BrN5O4S/c1-27(20-6-10-28(11-7-20)21-4-8-26-9-5-21)30-13-12-29(16-24(30)31)35(32,33)22-14-18-2-3-19(25)15-23(18)34-17-22/h2-5,8-9,14-15,20H,6-7,10-13,16-17H2,1H3
InChIKeyLLSGCIPOCDDACV-UHFFFAOYSA-N
XLogP2.57
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
The IUPAC name of 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one (CID 22727114) is 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one.
What is the SMILES notation for 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
The canonical SMILES for 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one is CN(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)C2=Cc3ccc(Br)cc3OC2)CC1=O.
What is the InChIKey of 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
The InChIKey is LLSGCIPOCDDACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5O4S/c1-27(20-6-10-28(11-7-20)21-4-8-26-9-5-21)30-13-12-29(16-24(30)31)35(32,33)22-14-18-2-3-19(25)15-23(18)34-17-22/h2-5,8-9,14-15,20H,6-7,10-13,16-17H2,1H3.
What are the key properties of 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one has a molecular weight of 562.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one is sourced from PubChem (CID 22727114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).