3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one

C19H23N3O3S — CID 120731732

IUPAC3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCNCC2c2cccnc2)cc1
InChIInChI=1S/C19H23N3O3S/c1-15-4-6-17(7-5-15)26(24,25)12-8-19(23)22-11-10-21-14-18(22)16-3-2-9-20-13-16/h2-7,9,13,18,21H,8,10-12,14H2,1H3
InChIKeyNYAVJSGXOYWPPH-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.73
Rot. Bonds5

About 3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one

3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one (PubChem CID 120731732) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
PubChem CID120731732
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCNCC2c2cccnc2)cc1
InChIInChI=1S/C19H23N3O3S/c1-15-4-6-17(7-5-15)26(24,25)12-8-19(23)22-11-10-21-14-18(22)16-3-2-9-20-13-16/h2-7,9,13,18,21H,8,10-12,14H2,1H3
InChIKeyNYAVJSGXOYWPPH-UHFFFAOYSA-N
XLogP1.73
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 120731688
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride
CID 120729176
2-[[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]sulfonylamino]-N-propan-2-ylacetamide
CID 120731406
1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride
CID 120730031
3-(4-methylphenyl)-N-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]propanamide
CID 120730434
2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730025
4-oxo-N,N-dipropyl-4-(2-pyridin-3-ylpiperazin-1-yl)butanamide;hydrochloride
CID 120730453
2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731933
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
N,N-diethyl-2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethanesulfonamide;hydrochloride
CID 120731433
2,2-dimethyl-N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]propanamide
CID 120731122

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one (CID 120731732) is 3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)N2CCNCC2c2cccnc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The InChIKey is NYAVJSGXOYWPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-15-4-6-17(7-5-15)26(24,25)12-8-19(23)22-11-10-21-14-18(22)16-3-2-9-20-13-16/h2-7,9,13,18,21H,8,10-12,14H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one has a molecular weight of 373.48 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 120731732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).