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

C26H32BrN5O4S — CID 22727067

IUPAC4-(7-bromo-2,2-dimethylchromen-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(C)C)CC1=O
InChIInChI=1S/C26H32BrN5O4S/c1-26(2)24(16-19-4-5-20(27)17-23(19)36-26)37(34,35)31-14-15-32(25(33)18-31)29(3)21-8-12-30(13-9-21)22-6-10-28-11-7-22/h4-7,10-11,16-17,21H,8-9,12-15,18H2,1-3H3
InChIKeyDCSFXEUVTHEJCS-UHFFFAOYSA-N
MW590.54 g/mol
LogP3.35
Rot. Bonds5

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

4-(7-bromo-2,2-dimethylchromen-3-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one (PubChem CID 22727067) has the molecular formula C26H32BrN5O4S and a molecular weight of 590.54 g/mol. Its IUPAC name is 4-(7-bromo-2,2-dimethylchromen-3-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one.

Molecular Properties

Compound Name4-(7-bromo-2,2-dimethylchromen-3-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
PubChem CID22727067
Molecular FormulaC26H32BrN5O4S
Molecular Weight590.54 g/mol
Exact Mass589.14
IUPAC Name4-(7-bromo-2,2-dimethylchromen-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(C)C)CC1=O
InChIInChI=1S/C26H32BrN5O4S/c1-26(2)24(16-19-4-5-20(27)17-23(19)36-26)37(34,35)31-14-15-32(25(33)18-31)29(3)21-8-12-30(13-9-21)22-6-10-28-11-7-22/h4-7,10-11,16-17,21H,8-9,12-15,18H2,1-3H3
InChIKeyDCSFXEUVTHEJCS-UHFFFAOYSA-N
XLogP3.35
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-2,2-dimethylchromen-3-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
The IUPAC name of 4-(7-bromo-2,2-dimethylchromen-3-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one (CID 22727067) is 4-(7-bromo-2,2-dimethylchromen-3-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one.
What is the SMILES notation for 4-(7-bromo-2,2-dimethylchromen-3-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
The canonical SMILES for 4-(7-bromo-2,2-dimethylchromen-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(C)C)CC1=O.
What is the InChIKey of 4-(7-bromo-2,2-dimethylchromen-3-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
The InChIKey is DCSFXEUVTHEJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O4S/c1-26(2)24(16-19-4-5-20(27)17-23(19)36-26)37(34,35)31-14-15-32(25(33)18-31)29(3)21-8-12-30(13-9-21)22-6-10-28-11-7-22/h4-7,10-11,16-17,21H,8-9,12-15,18H2,1-3H3.
What are the key properties of 4-(7-bromo-2,2-dimethylchromen-3-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
4-(7-bromo-2,2-dimethylchromen-3-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one has a molecular weight of 590.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-2,2-dimethylchromen-3-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one is sourced from PubChem (CID 22727067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).