(3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine

C22H24BrNO3S — CID 139050114

IUPAC(3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine
SMILESC=C(/C(C)=C1/CN(S(=O)(=O)c2ccc(Br)cc2)C[C@@H]1C)c1ccc(OC)cc1
InChIInChI=1S/C22H24BrNO3S/c1-15-13-24(28(25,26)21-11-7-19(23)8-12-21)14-22(15)17(3)16(2)18-5-9-20(27-4)10-6-18/h5-12,15H,2,13-14H2,1,3-4H3/b22-17-/t15-/m0/s1
InChIKeyLCIYDLOUAMPSBY-AKKXKAEUSA-N
MW462.41 g/mol
LogP5.13
Rot. Bonds5

About (3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine

(3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine (PubChem CID 139050114) has the molecular formula C22H24BrNO3S and a molecular weight of 462.41 g/mol. Its IUPAC name is (3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine.

Molecular Properties

Compound Name(3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine
PubChem CID139050114
Molecular FormulaC22H24BrNO3S
Molecular Weight462.41 g/mol
Exact Mass461.07
IUPAC Name(3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine
SMILESC=C(/C(C)=C1/CN(S(=O)(=O)c2ccc(Br)cc2)C[C@@H]1C)c1ccc(OC)cc1
InChIInChI=1S/C22H24BrNO3S/c1-15-13-24(28(25,26)21-11-7-19(23)8-12-21)14-22(15)17(3)16(2)18-5-9-20(27-4)10-6-18/h5-12,15H,2,13-14H2,1,3-4H3/b22-17-/t15-/m0/s1
InChIKeyLCIYDLOUAMPSBY-AKKXKAEUSA-N
XLogP5.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
(NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine
CID 114500965
4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437797
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681809
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4815524
(3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 100800595
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine
CID 91806952
(2R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 51708398
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9496499
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 51437066

Frequently Asked Questions

What is the IUPAC name of (3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine?
The IUPAC name of (3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine (CID 139050114) is (3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine.
What is the SMILES notation for (3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine?
The canonical SMILES for (3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine is C=C(/C(C)=C1/CN(S(=O)(=O)c2ccc(Br)cc2)C[C@@H]1C)c1ccc(OC)cc1.
What is the InChIKey of (3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine?
The InChIKey is LCIYDLOUAMPSBY-AKKXKAEUSA-N. The full InChI is InChI=1S/C22H24BrNO3S/c1-15-13-24(28(25,26)21-11-7-19(23)8-12-21)14-22(15)17(3)16(2)18-5-9-20(27-4)10-6-18/h5-12,15H,2,13-14H2,1,3-4H3/b22-17-/t15-/m0/s1.
What are the key properties of (3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine?
(3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine has a molecular weight of 462.41 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R)-1-(4-bromophenyl)sulfonyl-3-[3-(4-methoxyphenyl)but-3-en-2-ylidene]-4-methylpyrrolidine is sourced from PubChem (CID 139050114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).