2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

C12H13BrN2O3S — CID 136581741

IUPAC2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1c(Br)cccc1S(=O)(=O)N1CCC[C@H]1CO
InChIInChI=1S/C12H13BrN2O3S/c13-11-4-1-5-12(10(11)7-14)19(17,18)15-6-2-3-9(15)8-16/h1,4-5,9,16H,2-3,6,8H2/t9-/m0/s1
InChIKeyYDUVYZQQUWVVHI-VIFPVBQESA-N
MW345.22 g/mol
LogP1.47
Rot. Bonds3

About 2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 136581741) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID136581741
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1c(Br)cccc1S(=O)(=O)N1CCC[C@H]1CO
InChIInChI=1S/C12H13BrN2O3S/c13-11-4-1-5-12(10(11)7-14)19(17,18)15-6-2-3-9(15)8-16/h1,4-5,9,16H,2-3,6,8H2/t9-/m0/s1
InChIKeyYDUVYZQQUWVVHI-VIFPVBQESA-N
XLogP1.47
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 166200233
[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61408875
[(2R)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260781
[(2R)-1-(5-amino-2-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212229
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3809437
[1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 81326897
[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409335
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3294316
1-[(2S)-1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574951
[(2R)-1-(2-amino-4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212246
1-[1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316542
1-(2-bromophenyl)sulfonyl-2-(chloromethyl)piperidine
CID 63396570

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 136581741) is 2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1c(Br)cccc1S(=O)(=O)N1CCC[C@H]1CO.
What is the InChIKey of 2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is YDUVYZQQUWVVHI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c13-11-4-1-5-12(10(11)7-14)19(17,18)15-6-2-3-9(15)8-16/h1,4-5,9,16H,2-3,6,8H2/t9-/m0/s1.
What are the key properties of 2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 345.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 136581741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).