[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone

C19H23N3O3S2 — CID 56533625

IUPAC[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2cccnc2Sc2ccccc2)CC1
InChIInChI=1S/C19H23N3O3S2/c1-27(24,25)15-14-21-10-12-22(13-11-21)19(23)17-8-5-9-20-18(17)26-16-6-3-2-4-7-16/h2-9H,10-15H2,1H3
InChIKeyXMCJAHFUMWEVCV-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.04
Rot. Bonds6

About [4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone

[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone (PubChem CID 56533625) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is [4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
PubChem CID56533625
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2cccnc2Sc2ccccc2)CC1
InChIInChI=1S/C19H23N3O3S2/c1-27(24,25)15-14-21-10-12-22(13-11-21)19(23)17-8-5-9-20-18(17)26-16-6-3-2-4-7-16/h2-9H,10-15H2,1H3
InChIKeyXMCJAHFUMWEVCV-UHFFFAOYSA-N
XLogP2.04
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 78774467
(2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55850271
(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753470
[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 56533667
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
CID 55546321
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 72903607
N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 3333788
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 56572262
[2-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 56571912
1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone
CID 95753443
[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 56571935
(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone
CID 827133

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone (CID 56533625) is [4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone is CS(=O)(=O)CCN1CCN(C(=O)c2cccnc2Sc2ccccc2)CC1.
What is the InChIKey of [4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone?
The InChIKey is XMCJAHFUMWEVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-27(24,25)15-14-21-10-12-22(13-11-21)19(23)17-8-5-9-20-18(17)26-16-6-3-2-4-7-16/h2-9H,10-15H2,1H3.
What are the key properties of [4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone?
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone has a molecular weight of 405.55 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 56533625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).