4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline

C13H16N2O2S2 — CID 103895801

IUPAC4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCc2ncc(C)s2)cc1
InChIInChI=1S/C13H16N2O2S2/c1-3-19(16,17)12-6-4-11(5-7-12)14-9-13-15-8-10(2)18-13/h4-8,14H,3,9H2,1-2H3
InChIKeyQDOOBPTVXSCHAZ-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.86
Rot. Bonds5

About 4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline

4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline (PubChem CID 103895801) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline
PubChem CID103895801
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCc2ncc(C)s2)cc1
InChIInChI=1S/C13H16N2O2S2/c1-3-19(16,17)12-6-4-11(5-7-12)14-9-13-15-8-10(2)18-13/h4-8,14H,3,9H2,1-2H3
InChIKeyQDOOBPTVXSCHAZ-UHFFFAOYSA-N
XLogP2.86
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-ethyl-4-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyridine-2,4-diamine
CID 114129208
4-fluoro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 110739007
N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline
CID 43689671
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-ethylsulfonylaniline
CID 103764564
2-[(4-ethylsulfonylanilino)methyl]thiophen-3-amine
CID 66385944
4-[(4-ethylsulfonylanilino)methyl]-3H-1,3-thiazol-2-one
CID 106381991
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]aniline
CID 43453369
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine
CID 114128264
N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline
CID 60711317
N-(3-chloropropyl)-4-ethylsulfonylaniline
CID 65029662
5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile
CID 100675654
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 110739068

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline?
The IUPAC name of 4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline (CID 103895801) is 4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline?
The canonical SMILES for 4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline is CCS(=O)(=O)c1ccc(NCc2ncc(C)s2)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline?
The InChIKey is QDOOBPTVXSCHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-3-19(16,17)12-6-4-11(5-7-12)14-9-13-15-8-10(2)18-13/h4-8,14H,3,9H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline?
4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline has a molecular weight of 296.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]aniline is sourced from PubChem (CID 103895801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).