[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone

C16H22BrN3O3S — CID 175666728

IUPAC[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)C1CCN(S(=O)(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H22BrN3O3S/c1-12-10-18-6-8-20(12)16(21)13-5-7-19(11-13)24(22,23)15-4-2-3-14(17)9-15/h2-4,9,12-13,18H,5-8,10-11H2,1H3
InChIKeyKQSPRQVQUBEFFC-UHFFFAOYSA-N
MW416.34 g/mol
LogP1.28
Rot. Bonds3

About [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone

[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone (PubChem CID 175666728) has the molecular formula C16H22BrN3O3S and a molecular weight of 416.34 g/mol. Its IUPAC name is [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone
PubChem CID175666728
Molecular FormulaC16H22BrN3O3S
Molecular Weight416.34 g/mol
Exact Mass415.06
IUPAC Name[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)C1CCN(S(=O)(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H22BrN3O3S/c1-12-10-18-6-8-20(12)16(21)13-5-7-19(11-13)24(22,23)15-4-2-3-14(17)9-15/h2-4,9,12-13,18H,5-8,10-11H2,1H3
InChIKeyKQSPRQVQUBEFFC-UHFFFAOYSA-N
XLogP1.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone (CID 175666728) is [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone is CC1CNCCN1C(=O)C1CCN(S(=O)(=O)c2cccc(Br)c2)C1.
What is the InChIKey of [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone?
The InChIKey is KQSPRQVQUBEFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3S/c1-12-10-18-6-8-20(12)16(21)13-5-7-19(11-13)24(22,23)15-4-2-3-14(17)9-15/h2-4,9,12-13,18H,5-8,10-11H2,1H3.
What are the key properties of [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone?
[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone has a molecular weight of 416.34 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-(2-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 175666728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).