N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline

C12H18INO2S — CID 115917176

IUPACN-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline
SMILESCCS(=O)(=O)CC(C)Nc1ccc(C)c(I)c1
InChIInChI=1S/C12H18INO2S/c1-4-17(15,16)8-10(3)14-11-6-5-9(2)12(13)7-11/h5-7,10,14H,4,8H2,1-3H3
InChIKeyAKLUCFLYRHGNQP-UHFFFAOYSA-N
MW367.25 g/mol
LogP2.83
Rot. Bonds5

About N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline

N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline (PubChem CID 115917176) has the molecular formula C12H18INO2S and a molecular weight of 367.25 g/mol. Its IUPAC name is N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline.

Molecular Properties

Compound NameN-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline
PubChem CID115917176
Molecular FormulaC12H18INO2S
Molecular Weight367.25 g/mol
Exact Mass367.01
IUPAC NameN-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline
SMILESCCS(=O)(=O)CC(C)Nc1ccc(C)c(I)c1
InChIInChI=1S/C12H18INO2S/c1-4-17(15,16)8-10(3)14-11-6-5-9(2)12(13)7-11/h5-7,10,14H,4,8H2,1-3H3
InChIKeyAKLUCFLYRHGNQP-UHFFFAOYSA-N
XLogP2.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline
CID 43716218
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
3-iodo-N-(4-methoxy-4-methylpentan-2-yl)-4-methylaniline
CID 43716067
N-(1-ethylsulfonylpropan-2-yl)-4-fluoroaniline
CID 115916758
3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine
CID 130574019
N-but-3-yn-2-yl-3-iodo-4-methylaniline
CID 130498087
2-(3-iodo-4-methylanilino)-N-(2-methylpropyl)propanamide
CID 113219253
N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine
CID 103936349
N-(1-ethylsulfonylpropan-2-yl)-6-fluoropyridin-3-amine
CID 104872087
3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline
CID 115917397
3-[(dimethylamino)methyl]-N-(1-ethylsulfonylpropan-2-yl)aniline
CID 115918712
3-iodo-4-methyl-N-octylaniline
CID 43716130

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline?
The IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline (CID 115917176) is N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline.
What is the SMILES notation for N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline?
The canonical SMILES for N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline is CCS(=O)(=O)CC(C)Nc1ccc(C)c(I)c1.
What is the InChIKey of N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline?
The InChIKey is AKLUCFLYRHGNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18INO2S/c1-4-17(15,16)8-10(3)14-11-6-5-9(2)12(13)7-11/h5-7,10,14H,4,8H2,1-3H3.
What are the key properties of N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline?
N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline has a molecular weight of 367.25 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline is sourced from PubChem (CID 115917176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).