[4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone

C25H25ClN4O4S — CID 22710336

IUPAC[4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone
SMILESCc1cc(-c2ccc(C(=O)N3CCN(S(=O)(=O)[N+]4([O-])Cc5ccc(Cl)cc5C4)CC3)cc2)ccn1
InChIInChI=1S/C25H25ClN4O4S/c1-18-14-21(8-9-27-18)19-2-4-20(5-3-19)25(31)28-10-12-29(13-11-28)35(33,34)30(32)16-22-6-7-24(26)15-23(22)17-30/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeyRCTLBDXJIUYJRL-UHFFFAOYSA-N
MW513.02 g/mol
LogP3.74
Rot. Bonds4

About [4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone

[4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone (PubChem CID 22710336) has the molecular formula C25H25ClN4O4S and a molecular weight of 513.02 g/mol. Its IUPAC name is [4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone
PubChem CID22710336
Molecular FormulaC25H25ClN4O4S
Molecular Weight513.02 g/mol
Exact Mass512.13
IUPAC Name[4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone
SMILESCc1cc(-c2ccc(C(=O)N3CCN(S(=O)(=O)[N+]4([O-])Cc5ccc(Cl)cc5C4)CC3)cc2)ccn1
InChIInChI=1S/C25H25ClN4O4S/c1-18-14-21(8-9-27-18)19-2-4-20(5-3-19)25(31)28-10-12-29(13-11-28)35(33,34)30(32)16-22-6-7-24(26)15-23(22)17-30/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeyRCTLBDXJIUYJRL-UHFFFAOYSA-N
XLogP3.74
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone?
The IUPAC name of [4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone (CID 22710336) is [4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone.
What is the SMILES notation for [4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone?
The canonical SMILES for [4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone is Cc1cc(-c2ccc(C(=O)N3CCN(S(=O)(=O)[N+]4([O-])Cc5ccc(Cl)cc5C4)CC3)cc2)ccn1.
What is the InChIKey of [4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone?
The InChIKey is RCTLBDXJIUYJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4S/c1-18-14-21(8-9-27-18)19-2-4-20(5-3-19)25(31)28-10-12-29(13-11-28)35(33,34)30(32)16-22-6-7-24(26)15-23(22)17-30/h2-9,14-15H,10-13,16-17H2,1H3.
What are the key properties of [4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone?
[4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone has a molecular weight of 513.02 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-oxido-1,3-dihydroisoindol-2-ium-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone is sourced from PubChem (CID 22710336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).