[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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Related Compounds

methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol
CID 157330984
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426
1-(3-bromophenyl)sulfonyl-N-cyclohexylpyrrolidine-3-carboxamide
CID 175666701
(2-methylpiperazin-1-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119473386
[1-(3-bromophenyl)sulfonylpyrrolidin-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 175666716
(2-methylpiperazin-1-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 119472047
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 55913947
[1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 175666686
(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926600
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
3-[(4R)-4-[(2S)-2-methylpiperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 125118581

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).