(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone

C20H25N3O3S3 — CID 30832846

IUPAC(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SCc1cccs1)N1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C20H25N3O3S3/c24-20(18-7-1-2-8-19(18)28-16-17-6-5-15-27-17)21-11-13-23(14-12-21)29(25,26)22-9-3-4-10-22/h1-2,5-8,15H,3-4,9-14,16H2
InChIKeyRLEDCGZNVFTMBV-UHFFFAOYSA-N
MW451.64 g/mol
LogP3.14
Rot. Bonds6

About (4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone

(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone (PubChem CID 30832846) has the molecular formula C20H25N3O3S3 and a molecular weight of 451.64 g/mol. Its IUPAC name is (4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
PubChem CID30832846
Molecular FormulaC20H25N3O3S3
Molecular Weight451.64 g/mol
Exact Mass451.11
IUPAC Name(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SCc1cccs1)N1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C20H25N3O3S3/c24-20(18-7-1-2-8-19(18)28-16-17-6-5-15-27-17)21-11-13-23(14-12-21)29(25,26)22-9-3-4-10-22/h1-2,5-8,15H,3-4,9-14,16H2
InChIKeyRLEDCGZNVFTMBV-UHFFFAOYSA-N
XLogP3.14
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 56571935
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone
CID 24658604
1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119416113
(4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone
CID 38388557
(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 119113694
1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 17466011
6-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175438
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 32646532
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119540166
3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 17439879
(3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120978747
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone;hydrochloride
CID 120810274

Frequently Asked Questions

What is the IUPAC name of (4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
The IUPAC name of (4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone (CID 30832846) is (4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone.
What is the SMILES notation for (4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
The canonical SMILES for (4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone is O=C(c1ccccc1SCc1cccs1)N1CCN(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of (4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
The InChIKey is RLEDCGZNVFTMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S3/c24-20(18-7-1-2-8-19(18)28-16-17-6-5-15-27-17)21-11-13-23(14-12-21)29(25,26)22-9-3-4-10-22/h1-2,5-8,15H,3-4,9-14,16H2.
What are the key properties of (4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone has a molecular weight of 451.64 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 30832846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).