N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline

C14H23NO2S — CID 65093459

IUPACN-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline
SMILESCCS(=O)(=O)CCCNc1cccc(C(C)C)c1
InChIInChI=1S/C14H23NO2S/c1-4-18(16,17)10-6-9-15-14-8-5-7-13(11-14)12(2)3/h5,7-8,11-12,15H,4,6,9-10H2,1-3H3
InChIKeyJIHYLSBNZBLTAK-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.05
Rot. Bonds7

About N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline

N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline (PubChem CID 65093459) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline.

Molecular Properties

Compound NameN-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline
PubChem CID65093459
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameN-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline
SMILESCCS(=O)(=O)CCCNc1cccc(C(C)C)c1
InChIInChI=1S/C14H23NO2S/c1-4-18(16,17)10-6-9-15-14-8-5-7-13(11-14)12(2)3/h5,7-8,11-12,15H,4,6,9-10H2,1-3H3
InChIKeyJIHYLSBNZBLTAK-UHFFFAOYSA-N
XLogP3.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylsulfonylethyl)-3-propan-2-ylaniline
CID 60719750
2-(3-propan-2-ylanilino)ethanol
CID 28973580
3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline
CID 65093988
2-ethylsulfonyl-N-(3-propan-2-ylphenyl)acetamide
CID 47207398
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111100417
N-(2-ethylsulfonylethyl)-3-methylaniline
CID 43807532
N-[(2-ethylphenyl)methyl]-3-propan-2-ylaniline
CID 63421353
N-(3-pentylsulfonylpropyl)aniline
CID 107757198
N-(methylsulfanylmethyl)-3-propan-2-ylaniline
CID 139386106
molecular hydrogen;N-(3-propan-2-ylphenyl)methanesulfonamide
CID 171098076
N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline
CID 65092780
N'-hydroxy-2,2-dimethyl-4-(3-propan-2-ylanilino)butanimidamide
CID 77061838

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline?
The IUPAC name of N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline (CID 65093459) is N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline.
What is the SMILES notation for N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline?
The canonical SMILES for N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline is CCS(=O)(=O)CCCNc1cccc(C(C)C)c1.
What is the InChIKey of N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline?
The InChIKey is JIHYLSBNZBLTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-4-18(16,17)10-6-9-15-14-8-5-7-13(11-14)12(2)3/h5,7-8,11-12,15H,4,6,9-10H2,1-3H3.
What are the key properties of N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline?
N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline has a molecular weight of 269.41 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline is sourced from PubChem (CID 65093459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).