2-(diethylamino)-5-methylsulfonylbenzaldehyde

C12H17NO3S — CID 143239064

IUPAC2-(diethylamino)-5-methylsulfonylbenzaldehyde
SMILESCCN(CC)c1ccc(S(C)(=O)=O)cc1C=O
InChIInChI=1S/C12H17NO3S/c1-4-13(5-2)12-7-6-11(17(3,15)16)8-10(12)9-14/h6-9H,4-5H2,1-3H3
InChIKeyIDLXRNDXIDHGJH-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.75
Rot. Bonds5

About 2-(diethylamino)-5-methylsulfonylbenzaldehyde

2-(diethylamino)-5-methylsulfonylbenzaldehyde (PubChem CID 143239064) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(diethylamino)-5-methylsulfonylbenzaldehyde.

Molecular Properties

Compound Name2-(diethylamino)-5-methylsulfonylbenzaldehyde
PubChem CID143239064
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-(diethylamino)-5-methylsulfonylbenzaldehyde
SMILESCCN(CC)c1ccc(S(C)(=O)=O)cc1C=O
InChIInChI=1S/C12H17NO3S/c1-4-13(5-2)12-7-6-11(17(3,15)16)8-10(12)9-14/h6-9H,4-5H2,1-3H3
InChIKeyIDLXRNDXIDHGJH-UHFFFAOYSA-N
XLogP1.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-methylsulfonylbenzaldehyde
CID 117275466
N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline
CID 51284641
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
2-[ethyl(propyl)amino]-5-fluorobenzaldehyde
CID 43312974
1-N-ethyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 79477025
1-(2-amino-N-ethyl-4-methylsulfonylanilino)-2-methylpropan-2-ol
CID 79381958
2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide
CID 61448850
3-(diethylamino)-2-methylbenzaldehyde
CID 88960180
1-ethyl-4-methylsulfonyl-2-[(Z)-prop-1-enyl]benzene
CID 142804852
4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde
CID 51342018
2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde
CID 43312933
5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde
CID 143013442

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-5-methylsulfonylbenzaldehyde?
The IUPAC name of 2-(diethylamino)-5-methylsulfonylbenzaldehyde (CID 143239064) is 2-(diethylamino)-5-methylsulfonylbenzaldehyde.
What is the SMILES notation for 2-(diethylamino)-5-methylsulfonylbenzaldehyde?
The canonical SMILES for 2-(diethylamino)-5-methylsulfonylbenzaldehyde is CCN(CC)c1ccc(S(C)(=O)=O)cc1C=O.
What is the InChIKey of 2-(diethylamino)-5-methylsulfonylbenzaldehyde?
The InChIKey is IDLXRNDXIDHGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-4-13(5-2)12-7-6-11(17(3,15)16)8-10(12)9-14/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-(diethylamino)-5-methylsulfonylbenzaldehyde?
2-(diethylamino)-5-methylsulfonylbenzaldehyde has a molecular weight of 255.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-5-methylsulfonylbenzaldehyde is sourced from PubChem (CID 143239064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).