2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde

C14H13NO3S — CID 174933415

IUPAC2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde
SMILESCc1cccc(S(=O)(=O)c2cccc(C=O)c2N)c1
InChIInChI=1S/C14H13NO3S/c1-10-4-2-6-12(8-10)19(17,18)13-7-3-5-11(9-16)14(13)15/h2-9H,15H2,1H3
InChIKeyDRVWKBFQWNQEHF-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.22
Rot. Bonds3

About 2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde

2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde (PubChem CID 174933415) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde.

Molecular Properties

Compound Name2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde
PubChem CID174933415
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde
SMILESCc1cccc(S(=O)(=O)c2cccc(C=O)c2N)c1
InChIInChI=1S/C14H13NO3S/c1-10-4-2-6-12(8-10)19(17,18)13-7-3-5-11(9-16)14(13)15/h2-9H,15H2,1H3
InChIKeyDRVWKBFQWNQEHF-UHFFFAOYSA-N
XLogP2.22
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde?
The IUPAC name of 2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde (CID 174933415) is 2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde.
What is the SMILES notation for 2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde?
The canonical SMILES for 2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde is Cc1cccc(S(=O)(=O)c2cccc(C=O)c2N)c1.
What is the InChIKey of 2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde?
The InChIKey is DRVWKBFQWNQEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-10-4-2-6-12(8-10)19(17,18)13-7-3-5-11(9-16)14(13)15/h2-9H,15H2,1H3.
What are the key properties of 2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde?
2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde has a molecular weight of 275.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-methylphenyl)sulfonylbenzaldehyde is sourced from PubChem (CID 174933415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).