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

C25H25ClN4O3S — CID 22710940

IUPAC[4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone
SMILESCc1cc(-c2ccc(C(=O)N3CCN(S(=O)(=O)N4Cc5ccc(Cl)cc5C4)CC3)cc2)ccn1
InChIInChI=1S/C25H25ClN4O3S/c1-18-14-21(8-9-27-18)19-2-4-20(5-3-19)25(31)28-10-12-29(13-11-28)34(32,33)30-16-22-6-7-24(26)15-23(22)17-30/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeyRVSJPKCHZSWSFU-UHFFFAOYSA-N
MW497.02 g/mol
LogP3.73
Rot. Bonds4

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

[4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone (PubChem CID 22710940) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone
PubChem CID22710940
Molecular FormulaC25H25ClN4O3S
Molecular Weight497.02 g/mol
Exact Mass496.13
IUPAC Name[4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone
SMILESCc1cc(-c2ccc(C(=O)N3CCN(S(=O)(=O)N4Cc5ccc(Cl)cc5C4)CC3)cc2)ccn1
InChIInChI=1S/C25H25ClN4O3S/c1-18-14-21(8-9-27-18)19-2-4-20(5-3-19)25(31)28-10-12-29(13-11-28)34(32,33)30-16-22-6-7-24(26)15-23(22)17-30/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeyRVSJPKCHZSWSFU-UHFFFAOYSA-N
XLogP3.73
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone?
The IUPAC name of [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone (CID 22710940) is [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone.
What is the SMILES notation for [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone?
The canonical SMILES for [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone is Cc1cc(-c2ccc(C(=O)N3CCN(S(=O)(=O)N4Cc5ccc(Cl)cc5C4)CC3)cc2)ccn1.
What is the InChIKey of [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone?
The InChIKey is RVSJPKCHZSWSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-18-14-21(8-9-27-18)19-2-4-20(5-3-19)25(31)28-10-12-29(13-11-28)34(32,33)30-16-22-6-7-24(26)15-23(22)17-30/h2-9,14-15H,10-13,16-17H2,1H3.
What are the key properties of [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone?
[4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone has a molecular weight of 497.02 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-[4-(2-methyl-4-pyridinyl)phenyl]methanone is sourced from PubChem (CID 22710940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).