[4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone

C26H25ClN4O3S — CID 22710942

IUPAC[4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone
SMILESCCn1c(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccncc4)cc3)CC2)cc2cc(Cl)ccc21
InChIInChI=1S/C26H25ClN4O3S/c1-2-31-24-8-7-23(27)17-22(24)18-25(31)35(33,34)30-15-13-29(14-16-30)26(32)21-5-3-19(4-6-21)20-9-11-28-12-10-20/h3-12,17-18H,2,13-16H2,1H3
InChIKeyHUMYSYFPYZCEJR-UHFFFAOYSA-N
MW509.03 g/mol
LogP4.52
Rot. Bonds5

About [4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone

[4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone (PubChem CID 22710942) has the molecular formula C26H25ClN4O3S and a molecular weight of 509.03 g/mol. Its IUPAC name is [4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone
PubChem CID22710942
Molecular FormulaC26H25ClN4O3S
Molecular Weight509.03 g/mol
Exact Mass508.13
IUPAC Name[4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone
SMILESCCn1c(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccncc4)cc3)CC2)cc2cc(Cl)ccc21
InChIInChI=1S/C26H25ClN4O3S/c1-2-31-24-8-7-23(27)17-22(24)18-25(31)35(33,34)30-15-13-29(14-16-30)26(32)21-5-3-19(4-6-21)20-9-11-28-12-10-20/h3-12,17-18H,2,13-16H2,1H3
InChIKeyHUMYSYFPYZCEJR-UHFFFAOYSA-N
XLogP4.52
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.03
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone
CID 22710520
[4-[1-(benzenesulfonyl)-5-(2-trimethylsilylethynyl)indol-2-yl]sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone
CID 22710954
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone;hydrochloride
CID 22711019
1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone
CID 22709523
[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 86814208
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108536545
[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone
CID 22628068
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-2-ylphenyl)methanone;hydrochloride
CID 22709607
5-[4-(pyridine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119146278
tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate
CID 18628935
[4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone
CID 22628244
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 26757131

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone?
The IUPAC name of [4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone (CID 22710942) is [4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone.
What is the SMILES notation for [4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone?
The canonical SMILES for [4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone is CCn1c(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccncc4)cc3)CC2)cc2cc(Cl)ccc21.
What is the InChIKey of [4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone?
The InChIKey is HUMYSYFPYZCEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3S/c1-2-31-24-8-7-23(27)17-22(24)18-25(31)35(33,34)30-15-13-29(14-16-30)26(32)21-5-3-19(4-6-21)20-9-11-28-12-10-20/h3-12,17-18H,2,13-16H2,1H3.
What are the key properties of [4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone?
[4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone has a molecular weight of 509.03 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone is sourced from PubChem (CID 22710942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).