[4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone

C22H21ClN6O3S — CID 22711059

IUPAC[4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone
SMILESO=C(c1ncc(-c2ccncc2)cn1)N1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C2)CC1
InChIInChI=1S/C22H21ClN6O3S/c23-20-2-1-17-14-29(15-18(17)11-20)33(31,32)28-9-7-27(8-10-28)22(30)21-25-12-19(13-26-21)16-3-5-24-6-4-16/h1-6,11-13H,7-10,14-15H2
InChIKeyYKUARBDAFMMMLB-UHFFFAOYSA-N
MW484.97 g/mol
LogP2.21
Rot. Bonds4

About [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone

[4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone (PubChem CID 22711059) has the molecular formula C22H21ClN6O3S and a molecular weight of 484.97 g/mol. Its IUPAC name is [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone
PubChem CID22711059
Molecular FormulaC22H21ClN6O3S
Molecular Weight484.97 g/mol
Exact Mass484.11
IUPAC Name[4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone
SMILESO=C(c1ncc(-c2ccncc2)cn1)N1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C2)CC1
InChIInChI=1S/C22H21ClN6O3S/c23-20-2-1-17-14-29(15-18(17)11-20)33(31,32)28-9-7-27(8-10-28)22(30)21-25-12-19(13-26-21)16-3-5-24-6-4-16/h1-6,11-13H,7-10,14-15H2
InChIKeyYKUARBDAFMMMLB-UHFFFAOYSA-N
XLogP2.21
TPSA99.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-(5-pyridin-4-ylpyrimidin-2-yl)methanone?
The IUPAC name of [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone (CID 22711059) is [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone?
The canonical SMILES for [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone is O=C(c1ncc(-c2ccncc2)cn1)N1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C2)CC1.
What is the InChIKey of [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone?
The InChIKey is YKUARBDAFMMMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3S/c23-20-2-1-17-14-29(15-18(17)11-20)33(31,32)28-9-7-27(8-10-28)22(30)21-25-12-19(13-26-21)16-3-5-24-6-4-16/h1-6,11-13H,7-10,14-15H2.
What are the key properties of [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone?
[4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone has a molecular weight of 484.97 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone is sourced from PubChem (CID 22711059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).