1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde

C19H17NO3S — CID 86232858

IUPAC1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde
SMILESCc1c(C=O)c(C)n(S(=O)(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H17NO3S/c1-14-18(13-21)15(2)20(19(14)16-9-5-3-6-10-16)24(22,23)17-11-7-4-8-12-17/h3-13H,1-2H3
InChIKeyLTUTVVIUDFXXKF-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.82
Rot. Bonds4

About 1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde

1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde (PubChem CID 86232858) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde
PubChem CID86232858
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde
SMILESCc1c(C=O)c(C)n(S(=O)(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H17NO3S/c1-14-18(13-21)15(2)20(19(14)16-9-5-3-6-10-16)24(22,23)17-11-7-4-8-12-17/h3-13H,1-2H3
InChIKeyLTUTVVIUDFXXKF-UHFFFAOYSA-N
XLogP3.82
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde (CID 86232858) is 1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde is Cc1c(C=O)c(C)n(S(=O)(=O)c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde?
The InChIKey is LTUTVVIUDFXXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-14-18(13-21)15(2)20(19(14)16-9-5-3-6-10-16)24(22,23)17-11-7-4-8-12-17/h3-13H,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde?
1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde has a molecular weight of 339.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2,4-dimethyl-5-phenylpyrrole-3-carbaldehyde is sourced from PubChem (CID 86232858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).