[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate

C23H24BrNO3S2 — CID 58624930

IUPAC[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(Cc3ccccc3)CC2c2cc(Br)cs2)cc1
InChIInChI=1S/C23H24BrNO3S2/c1-17-7-9-21(10-8-17)30(26,27)28-15-19-13-25(12-18-5-3-2-4-6-18)14-22(19)23-11-20(24)16-29-23/h2-11,16,19,22H,12-15H2,1H3
InChIKeyAEHNXBBOAUDXDE-UHFFFAOYSA-N
MW506.49 g/mol
LogP5.44
Rot. Bonds7

About [1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate

[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 58624930) has the molecular formula C23H24BrNO3S2 and a molecular weight of 506.49 g/mol. Its IUPAC name is [1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID58624930
Molecular FormulaC23H24BrNO3S2
Molecular Weight506.49 g/mol
Exact Mass505.04
IUPAC Name[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(Cc3ccccc3)CC2c2cc(Br)cs2)cc1
InChIInChI=1S/C23H24BrNO3S2/c1-17-7-9-21(10-8-17)30(26,27)28-15-19-13-25(12-18-5-3-2-4-6-18)14-22(19)23-11-20(24)16-29-23/h2-11,16,19,22H,12-15H2,1H3
InChIKeyAEHNXBBOAUDXDE-UHFFFAOYSA-N
XLogP5.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate
CID 157181391
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10383848
N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide
CID 11324550
[(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 125492485
[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 101065289
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 57030070
chloromethylbenzene;methyl 4-methylbenzenesulfonate
CID 174804366
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate (CID 58624930) is [1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CN(Cc3ccccc3)CC2c2cc(Br)cs2)cc1.
What is the InChIKey of [1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is AEHNXBBOAUDXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO3S2/c1-17-7-9-21(10-8-17)30(26,27)28-15-19-13-25(12-18-5-3-2-4-6-18)14-22(19)23-11-20(24)16-29-23/h2-11,16,19,22H,12-15H2,1H3.
What are the key properties of [1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate?
[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 506.49 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58624930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).