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

C23H24ClN5O4S — CID 22727125

IUPAC4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-ylidene)amino]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)C2=Cc3ccc(Cl)cc3OC2)CCN1N=C1CCN(c2ccncc2)CC1
InChIInChI=1S/C23H24ClN5O4S/c24-18-2-1-17-13-21(16-33-22(17)14-18)34(31,32)28-11-12-29(23(30)15-28)26-19-5-9-27(10-6-19)20-3-7-25-8-4-20/h1-4,7-8,13-14H,5-6,9-12,15-16H2
InChIKeyYRRZZOYWCOJGEK-UHFFFAOYSA-N
MW502.00 g/mol
LogP2.60
Rot. Bonds4

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

4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-ylidene)amino]piperazin-2-one (PubChem CID 22727125) has the molecular formula C23H24ClN5O4S and a molecular weight of 502.00 g/mol. Its IUPAC name is 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-ylidene)amino]piperazin-2-one.

Molecular Properties

Compound Name4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-ylidene)amino]piperazin-2-one
PubChem CID22727125
Molecular FormulaC23H24ClN5O4S
Molecular Weight502.00 g/mol
Exact Mass501.12
IUPAC Name4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-ylidene)amino]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)C2=Cc3ccc(Cl)cc3OC2)CCN1N=C1CCN(c2ccncc2)CC1
InChIInChI=1S/C23H24ClN5O4S/c24-18-2-1-17-13-21(16-33-22(17)14-18)34(31,32)28-11-12-29(23(30)15-28)26-19-5-9-27(10-6-19)20-3-7-25-8-4-20/h1-4,7-8,13-14H,5-6,9-12,15-16H2
InChIKeyYRRZZOYWCOJGEK-UHFFFAOYSA-N
XLogP2.60
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.00
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-ylidene)amino]piperazin-2-one?
The IUPAC name of 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-ylidene)amino]piperazin-2-one (CID 22727125) is 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-ylidene)amino]piperazin-2-one.
What is the SMILES notation for 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-ylidene)amino]piperazin-2-one?
The canonical SMILES for 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-ylidene)amino]piperazin-2-one is O=C1CN(S(=O)(=O)C2=Cc3ccc(Cl)cc3OC2)CCN1N=C1CCN(c2ccncc2)CC1.
What is the InChIKey of 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-ylidene)amino]piperazin-2-one?
The InChIKey is YRRZZOYWCOJGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4S/c24-18-2-1-17-13-21(16-33-22(17)14-18)34(31,32)28-11-12-29(23(30)15-28)26-19-5-9-27(10-6-19)20-3-7-25-8-4-20/h1-4,7-8,13-14H,5-6,9-12,15-16H2.
What are the key properties of 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-ylidene)amino]piperazin-2-one?
4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-ylidene)amino]piperazin-2-one has a molecular weight of 502.00 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-ylidene)amino]piperazin-2-one is sourced from PubChem (CID 22727125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).