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

C20H22N2O2S2 — CID 75413450

IUPAC3-methylsulfonyl-N-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]aniline
SMILESCC(C)c1ccc(-c2nc(CNc3cccc(S(C)(=O)=O)c3)cs2)cc1
InChIInChI=1S/C20H22N2O2S2/c1-14(2)15-7-9-16(10-8-15)20-22-18(13-25-20)12-21-17-5-4-6-19(11-17)26(3,23)24/h4-11,13-14,21H,12H2,1-3H3
InChIKeySIIJRCBTXCDTKS-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.95
Rot. Bonds6

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

3-methylsulfonyl-N-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]aniline (PubChem CID 75413450) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-methylsulfonyl-N-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]aniline
PubChem CID75413450
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name3-methylsulfonyl-N-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]aniline
SMILESCC(C)c1ccc(-c2nc(CNc3cccc(S(C)(=O)=O)c3)cs2)cc1
InChIInChI=1S/C20H22N2O2S2/c1-14(2)15-7-9-16(10-8-15)20-22-18(13-25-20)12-21-17-5-4-6-19(11-17)26(3,23)24/h4-11,13-14,21H,12H2,1-3H3
InChIKeySIIJRCBTXCDTKS-UHFFFAOYSA-N
XLogP4.95
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]aniline
CID 43407819
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline
CID 54861542
N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-3-methylaniline
CID 43407810
4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 2095697
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]phenol
CID 43628520
3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline
CID 54861617
3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759833
1-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]propan-2-one
CID 116890237
3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62758794
4-(2-chloroethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 82091885
N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
N-(2-methylbutyl)-3-methylsulfonylaniline
CID 60924452

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]aniline?
The IUPAC name of 3-methylsulfonyl-N-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]aniline (CID 75413450) is 3-methylsulfonyl-N-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]aniline.
What is the SMILES notation for 3-methylsulfonyl-N-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]aniline?
The canonical SMILES for 3-methylsulfonyl-N-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]aniline is CC(C)c1ccc(-c2nc(CNc3cccc(S(C)(=O)=O)c3)cs2)cc1.
What is the InChIKey of 3-methylsulfonyl-N-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]aniline?
The InChIKey is SIIJRCBTXCDTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-14(2)15-7-9-16(10-8-15)20-22-18(13-25-20)12-21-17-5-4-6-19(11-17)26(3,23)24/h4-11,13-14,21H,12H2,1-3H3.
What are the key properties of 3-methylsulfonyl-N-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]aniline?
3-methylsulfonyl-N-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]aniline has a molecular weight of 386.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]aniline is sourced from PubChem (CID 75413450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).