[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone

C16H23N3O3S — CID 849899

IUPAC[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C16H23N3O3S/c1-14-4-6-15(7-5-14)23(21,22)19-12-10-18(11-13-19)16(20)17-8-2-3-9-17/h4-7H,2-3,8-13H2,1H3
InChIKeyZQWBYSNIIXFYHB-UHFFFAOYSA-N
MW337.44 g/mol
LogP1.52
Rot. Bonds2

About [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone

[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 849899) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID849899
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC Name[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C16H23N3O3S/c1-14-4-6-15(7-5-14)23(21,22)19-12-10-18(11-13-19)16(20)17-8-2-3-9-17/h4-7H,2-3,8-13H2,1H3
InChIKeyZQWBYSNIIXFYHB-UHFFFAOYSA-N
XLogP1.52
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265303
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
(3R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxamide
CID 9087013

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone (CID 849899) is [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZQWBYSNIIXFYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-14-4-6-15(7-5-14)23(21,22)19-12-10-18(11-13-19)16(20)17-8-2-3-9-17/h4-7H,2-3,8-13H2,1H3.
What are the key properties of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone?
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 337.44 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 849899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).