4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline

C15H20N2O2S2 — CID 71857372

IUPAC4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCc2csc(C(C)C)n2)cc1
InChIInChI=1S/C15H20N2O2S2/c1-4-21(18,19)14-7-5-12(6-8-14)16-9-13-10-20-15(17-13)11(2)3/h5-8,10-11,16H,4,9H2,1-3H3
InChIKeyCKQNSJOFNMNHMS-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.67
Rot. Bonds6

About 4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline

4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 71857372) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID71857372
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCc2csc(C(C)C)n2)cc1
InChIInChI=1S/C15H20N2O2S2/c1-4-21(18,19)14-7-5-12(6-8-14)16-9-13-10-20-15(17-13)11(2)3/h5-8,10-11,16H,4,9H2,1-3H3
InChIKeyCKQNSJOFNMNHMS-UHFFFAOYSA-N
XLogP3.67
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline (CID 71857372) is 4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline is CCS(=O)(=O)c1ccc(NCc2csc(C(C)C)n2)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is CKQNSJOFNMNHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-4-21(18,19)14-7-5-12(6-8-14)16-9-13-10-20-15(17-13)11(2)3/h5-8,10-11,16H,4,9H2,1-3H3.
What are the key properties of 4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline?
4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 324.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 71857372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).