3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine

C13H21NO2S — CID 116853143

IUPAC3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine
SMILESCCc1ccc(S(=O)(=O)CC(C)(C)CN)cc1
InChIInChI=1S/C13H21NO2S/c1-4-11-5-7-12(8-6-11)17(15,16)10-13(2,3)9-14/h5-8H,4,9-10,14H2,1-3H3
InChIKeyKWZUDMGTMHFKLC-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.01
Rot. Bonds5

About 3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine

3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine (PubChem CID 116853143) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine
PubChem CID116853143
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine
SMILESCCc1ccc(S(=O)(=O)CC(C)(C)CN)cc1
InChIInChI=1S/C13H21NO2S/c1-4-11-5-7-12(8-6-11)17(15,16)10-13(2,3)9-14/h5-8H,4,9-10,14H2,1-3H3
InChIKeyKWZUDMGTMHFKLC-UHFFFAOYSA-N
XLogP2.01
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-amino-2,2-dimethylpropyl)sulfonylphenol
CID 115045071
3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine
CID 116853145
2-(4-ethylphenyl)sulfonyl-2-methylpropan-1-ol
CID 116855241
(4-ethylphenyl)-imino-methyl-oxo-λ6-sulfane
CID 147118244
2,2-dimethyl-3-(4-pentylphenyl)sulfonylpropane-1-thiol
CID 54169768
1-(4-ethylphenyl)sulfonyl-N-methylmethanamine
CID 117036131
1-ethyl-4-methylsulfonylbenzene
CID 143759723
4-ethylbenzenesulfonothioamide
CID 154167373
4-(2-amino-2-methylpropyl)sulfonylphenol
CID 115037318
2-(4-ethylsulfonylphenyl)-2-methylpropan-1-amine
CID 82477614
2-(4-ethylphenyl)sulfonylacetonitrile
CID 7744986
calcium bis(4-ethylbenzenesulfonate)
CID 87263292

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine (CID 116853143) is 3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine is CCc1ccc(S(=O)(=O)CC(C)(C)CN)cc1.
What is the InChIKey of 3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine?
The InChIKey is KWZUDMGTMHFKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-11-5-7-12(8-6-11)17(15,16)10-13(2,3)9-14/h5-8H,4,9-10,14H2,1-3H3.
What are the key properties of 3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine?
3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 116853143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).