(4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone

C22H26N2O5S3 — CID 41079004

IUPAC(4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
SMILESO=C(c1ccccc1S[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H26N2O5S3/c25-22(20-8-4-5-9-21(20)30-19-10-15-31(26,27)17-19)23-11-13-24(14-12-23)32(28,29)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2/t19-/m0/s1
InChIKeyGUKIVUVSCQZSCN-IBGZPJMESA-N
MW494.66 g/mol
LogP2.25
Rot. Bonds6

About (4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone

(4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone (PubChem CID 41079004) has the molecular formula C22H26N2O5S3 and a molecular weight of 494.66 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
PubChem CID41079004
Molecular FormulaC22H26N2O5S3
Molecular Weight494.66 g/mol
Exact Mass494.10
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
SMILESO=C(c1ccccc1S[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H26N2O5S3/c25-22(20-8-4-5-9-21(20)30-19-10-15-31(26,27)17-19)23-11-13-24(14-12-23)32(28,29)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2/t19-/m0/s1
InChIKeyGUKIVUVSCQZSCN-IBGZPJMESA-N
XLogP2.25
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone with MolForge

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Related Compounds

cyclopropyl-[4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]piperazin-1-yl]methanone
CID 26005518
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
CID 124834697
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
CID 41075096
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350
(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 119943877
2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923856
2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperazine-1-carbonyl]phenyl]sulfanyl-N,N-dimethylacetamide
CID 51960582
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 45479079
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
(2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone
CID 55813839
[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
CID 55814155

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone (CID 41079004) is (4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone is O=C(c1ccccc1S[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone?
The InChIKey is GUKIVUVSCQZSCN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O5S3/c25-22(20-8-4-5-9-21(20)30-19-10-15-31(26,27)17-19)23-11-13-24(14-12-23)32(28,29)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2/t19-/m0/s1.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone?
(4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone has a molecular weight of 494.66 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone is sourced from PubChem (CID 41079004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).