[4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone

C22H20ClN7O3S — CID 22710525

IUPAC[4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone
SMILESCc1cc(-c2cnc(C(=O)N3CCN(S(=O)(=O)c4nc5ccc(Cl)cc5[nH]4)CC3)nc2)ccn1
InChIInChI=1S/C22H20ClN7O3S/c1-14-10-15(4-5-24-14)16-12-25-20(26-13-16)21(31)29-6-8-30(9-7-29)34(32,33)22-27-18-3-2-17(23)11-19(18)28-22/h2-5,10-13H,6-9H2,1H3,(H,27,28)
InChIKeyYQHRBCRIVBCVSA-UHFFFAOYSA-N
MW497.97 g/mol
LogP2.52
Rot. Bonds4

About [4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone

[4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone (PubChem CID 22710525) has the molecular formula C22H20ClN7O3S and a molecular weight of 497.97 g/mol. Its IUPAC name is [4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone
PubChem CID22710525
Molecular FormulaC22H20ClN7O3S
Molecular Weight497.97 g/mol
Exact Mass497.10
IUPAC Name[4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone
SMILESCc1cc(-c2cnc(C(=O)N3CCN(S(=O)(=O)c4nc5ccc(Cl)cc5[nH]4)CC3)nc2)ccn1
InChIInChI=1S/C22H20ClN7O3S/c1-14-10-15(4-5-24-14)16-12-25-20(26-13-16)21(31)29-6-8-30(9-7-29)34(32,33)22-27-18-3-2-17(23)11-19(18)28-22/h2-5,10-13H,6-9H2,1H3,(H,27,28)
InChIKeyYQHRBCRIVBCVSA-UHFFFAOYSA-N
XLogP2.52
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.97
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone
CID 22709523
[4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrazin-2-yl)methanone
CID 22710248
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[5-(3-fluoro-4-pyridinyl)pyrimidin-2-yl]methanone
CID 22709919
[4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone
CID 22711059
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone
CID 139898155
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2508425
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16506603
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 9496675
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 38170782
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 112773721
(5-bromopyrimidin-2-yl)-[4-(5-chloroisoindol-2-yl)sulfonylpiperazin-1-yl]methanone
CID 22710560
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide
CID 22709515

Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone?
The IUPAC name of [4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone (CID 22710525) is [4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone.
What is the SMILES notation for [4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone?
The canonical SMILES for [4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone is Cc1cc(-c2cnc(C(=O)N3CCN(S(=O)(=O)c4nc5ccc(Cl)cc5[nH]4)CC3)nc2)ccn1.
What is the InChIKey of [4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone?
The InChIKey is YQHRBCRIVBCVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O3S/c1-14-10-15(4-5-24-14)16-12-25-20(26-13-16)21(31)29-6-8-30(9-7-29)34(32,33)22-27-18-3-2-17(23)11-19(18)28-22/h2-5,10-13H,6-9H2,1H3,(H,27,28).
What are the key properties of [4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone?
[4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone has a molecular weight of 497.97 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone is sourced from PubChem (CID 22710525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).