[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone

C20H24ClN3O3S2 — CID 37209168

IUPAC[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
SMILESO=C(c1sccc1S(=O)(=O)N1CCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H24ClN3O3S2/c21-17-5-3-16(4-6-17)15-22-10-12-23(13-11-22)20(25)19-18(7-14-28-19)29(26,27)24-8-1-2-9-24/h3-7,14H,1-2,8-13,15H2
InChIKeyWPTDJMQZDFLKOM-UHFFFAOYSA-N
MW454.02 g/mol
LogP3.14
Rot. Bonds5

About [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone (PubChem CID 37209168) has the molecular formula C20H24ClN3O3S2 and a molecular weight of 454.02 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
PubChem CID37209168
Molecular FormulaC20H24ClN3O3S2
Molecular Weight454.02 g/mol
Exact Mass453.09
IUPAC Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
SMILESO=C(c1sccc1S(=O)(=O)N1CCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H24ClN3O3S2/c21-17-5-3-16(4-6-17)15-22-10-12-23(13-11-22)20(25)19-18(7-14-28-19)29(26,27)24-8-1-2-9-24/h3-7,14H,1-2,8-13,15H2
InChIKeyWPTDJMQZDFLKOM-UHFFFAOYSA-N
XLogP3.14
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

piperidin-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 51338450
[4-(2-methylpropyl)piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 134033896
(4-methylpiperazin-1-yl)-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 134033914
2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55588563
[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 26173836
N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55603050
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone
CID 55463965
1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119414812
[2-(4-chlorophenyl)morpholin-4-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone
CID 55948021
(4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 43036337
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
[3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119483874

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone (CID 37209168) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone is O=C(c1sccc1S(=O)(=O)N1CCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone?
The InChIKey is WPTDJMQZDFLKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S2/c21-17-5-3-16(4-6-17)15-22-10-12-23(13-11-22)20(25)19-18(7-14-28-19)29(26,27)24-8-1-2-9-24/h3-7,14H,1-2,8-13,15H2.
What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone?
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone has a molecular weight of 454.02 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone is sourced from PubChem (CID 37209168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).