1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone

C22H26N4O4S2 — CID 55539083

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(=O)N2CCCC2)cn1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26N4O4S2/c27-21(17-31-20-9-8-18(16-23-20)22(28)25-10-4-5-11-25)24-12-14-26(15-13-24)32(29,30)19-6-2-1-3-7-19/h1-3,6-9,16H,4-5,10-15,17H2
InChIKeyRJUCNQXMWPQCHD-UHFFFAOYSA-N
MW474.61 g/mol
LogP1.94
Rot. Bonds6

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 55539083) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID55539083
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(=O)N2CCCC2)cn1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26N4O4S2/c27-21(17-31-20-9-8-18(16-23-20)22(28)25-10-4-5-11-25)24-12-14-26(15-13-24)32(29,30)19-6-2-1-3-7-19/h1-3,6-9,16H,4-5,10-15,17H2
InChIKeyRJUCNQXMWPQCHD-UHFFFAOYSA-N
XLogP1.94
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
CID 52559891
1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 7569990
1-morpholin-4-yl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 7561679
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
[4-(benzenesulfonyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347167
[6-[(2,6-dichlorophenyl)methylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 38081740
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2124489
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 4811736
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 9347353
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2652588
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
CID 98781730

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone (CID 55539083) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone is O=C(CSc1ccc(C(=O)N2CCCC2)cn1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is RJUCNQXMWPQCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c27-21(17-31-20-9-8-18(16-23-20)22(28)25-10-4-5-11-25)24-12-14-26(15-13-24)32(29,30)19-6-2-1-3-7-19/h1-3,6-9,16H,4-5,10-15,17H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 474.61 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 55539083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).