[5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone

C22H22N2O3S2 — CID 53124548

IUPAC[5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)s2)cc1
InChIInChI=1S/C22H22N2O3S2/c1-17-7-9-19(10-8-17)29(26,27)21-12-11-20(28-21)22(25)24-15-13-23(14-16-24)18-5-3-2-4-6-18/h2-12H,13-16H2,1H3
InChIKeyPTBIKMSLWNYZNP-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.85
Rot. Bonds4

About [5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone

[5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 53124548) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is [5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID53124548
Molecular FormulaC22H22N2O3S2
Molecular Weight426.56 g/mol
Exact Mass426.11
IUPAC Name[5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)s2)cc1
InChIInChI=1S/C22H22N2O3S2/c1-17-7-9-19(10-8-17)29(26,27)21-12-11-20(28-21)22(25)24-15-13-23(14-16-24)18-5-3-2-4-6-18/h2-12H,13-16H2,1H3
InChIKeyPTBIKMSLWNYZNP-UHFFFAOYSA-N
XLogP3.85
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(benzenesulfonyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 53124423
[5-(4-chlorophenyl)sulfonylthiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 53124684
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 136518800
N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
CID 100768024
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
N-[2-[5-(4-phenylpiperazine-1-carbonyl)thiophen-2-yl]ethyl]methanesulfonamide
CID 27007642
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357
3-methyl-5-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 110678070
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 36676092
[3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone
CID 119483665
2-(4-methylphenyl)sulfonyl-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 17309535
N-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)thiophene-2-sulfonamide
CID 20958443

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 53124548) is [5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1ccc(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)s2)cc1.
What is the InChIKey of [5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is PTBIKMSLWNYZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c1-17-7-9-19(10-8-17)29(26,27)21-12-11-20(28-21)22(25)24-15-13-23(14-16-24)18-5-3-2-4-6-18/h2-12H,13-16H2,1H3.
What are the key properties of [5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 426.56 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 53124548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).