(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde

C9H13N3O3S — CID 20687511

IUPAC(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H]2C=O)c1
InChIInChI=1S/C9H13N3O3S/c1-11-5-9(10-7-11)16(14,15)12-4-2-3-8(12)6-13/h5-8H,2-4H2,1H3/t8-/m0/s1
InChIKeyIQQSEAOCMOXOEB-QMMMGPOBSA-N
MW243.29 g/mol
LogP-0.23
Rot. Bonds3

About (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde

(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde (PubChem CID 20687511) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde
PubChem CID20687511
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H]2C=O)c1
InChIInChI=1S/C9H13N3O3S/c1-11-5-9(10-7-11)16(14,15)12-4-2-3-8(12)6-13/h5-8H,2-4H2,1H3/t8-/m0/s1
InChIKeyIQQSEAOCMOXOEB-QMMMGPOBSA-N
XLogP-0.23
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde (CID 20687511) is (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde is Cn1cnc(S(=O)(=O)N2CCC[C@H]2C=O)c1.
What is the InChIKey of (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde?
The InChIKey is IQQSEAOCMOXOEB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-11-5-9(10-7-11)16(14,15)12-4-2-3-8(12)6-13/h5-8H,2-4H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde?
(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde has a molecular weight of 243.29 g/mol, XLogP of -0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 20687511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).