(1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone

C20H24BrN3O3S2 — CID 60563338

IUPAC(1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CCCN1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C20H24BrN3O3S2/c21-18-8-9-19(28-18)29(26,27)24-13-11-22(12-14-24)20(25)17-7-4-10-23(17)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,17H,4,7,10-15H2
InChIKeyHJPREGOXMXSGTB-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.01
Rot. Bonds5

About (1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone

(1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 60563338) has the molecular formula C20H24BrN3O3S2 and a molecular weight of 498.47 g/mol. Its IUPAC name is (1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID60563338
Molecular FormulaC20H24BrN3O3S2
Molecular Weight498.47 g/mol
Exact Mass497.04
IUPAC Name(1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CCCN1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C20H24BrN3O3S2/c21-18-8-9-19(28-18)29(26,27)24-13-11-22(12-14-24)20(25)17-7-4-10-23(17)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,17H,4,7,10-15H2
InChIKeyHJPREGOXMXSGTB-UHFFFAOYSA-N
XLogP3.01
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
(1-benzylpiperidin-3-yl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 55986696
[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 43043075
(1-benzylpyrrolidin-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 60578972
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-propylpiperidin-2-yl)methanone
CID 55986695
(4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone
CID 10225228
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone
CID 56873934
(1-benzylpyrrolidin-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546904
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 55414937
N-benzyl-1-(5-bromothiophen-2-yl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 112760133
N-[1-(1-benzylpyrrolidine-2-carbonyl)piperidin-4-yl]acetamide
CID 49399454
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone (CID 60563338) is (1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone is O=C(C1CCCN1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of (1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is HJPREGOXMXSGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3S2/c21-18-8-9-19(28-18)29(26,27)24-13-11-22(12-14-24)20(25)17-7-4-10-23(17)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,17H,4,7,10-15H2.
What are the key properties of (1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
(1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 498.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 60563338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).