[2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone

C21H25BrN2O3S2 — CID 55898010

IUPAC[2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3c3ccc(Br)cc3)C2)s1
InChIInChI=1S/C21H25BrN2O3S2/c1-15-6-11-20(28-15)29(26,27)23-12-2-4-17(14-23)21(25)24-13-3-5-19(24)16-7-9-18(22)10-8-16/h6-11,17,19H,2-5,12-14H2,1H3
InChIKeyXWBVKQTXPHJJFA-UHFFFAOYSA-N
MW497.48 g/mol
LogP4.58
Rot. Bonds4

About [2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone

[2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone (PubChem CID 55898010) has the molecular formula C21H25BrN2O3S2 and a molecular weight of 497.48 g/mol. Its IUPAC name is [2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
PubChem CID55898010
Molecular FormulaC21H25BrN2O3S2
Molecular Weight497.48 g/mol
Exact Mass496.05
IUPAC Name[2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3c3ccc(Br)cc3)C2)s1
InChIInChI=1S/C21H25BrN2O3S2/c1-15-6-11-20(28-15)29(26,27)23-12-2-4-17(14-23)21(25)24-13-3-5-19(24)16-7-9-18(22)10-8-16/h6-11,17,19H,2-5,12-14H2,1H3
InChIKeyXWBVKQTXPHJJFA-UHFFFAOYSA-N
XLogP4.58
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone with MolForge

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Related Compounds

[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride
CID 119651942
[2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
CID 55897115
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
(2-methylpiperazin-1-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119473386
1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119418448
[4-(methylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119546707
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
N-butan-2-yl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46547457
[2-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 143847575
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 46521682
3-methyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine
CID 4729251
N-methyl-N-(4-methylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 60622079

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone (CID 55898010) is [2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3c3ccc(Br)cc3)C2)s1.
What is the InChIKey of [2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is XWBVKQTXPHJJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S2/c1-15-6-11-20(28-15)29(26,27)23-12-2-4-17(14-23)21(25)24-13-3-5-19(24)16-7-9-18(22)10-8-16/h6-11,17,19H,2-5,12-14H2,1H3.
What are the key properties of [2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
[2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 497.48 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 55898010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).