N-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline

C13H16F3NO2S2 — CID 115625279

IUPACN-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCC1CCSCC1)C(F)(F)F
InChIInChI=1S/C13H16F3NO2S2/c14-13(15,16)21(18,19)12-4-2-1-3-11(12)17-9-10-5-7-20-8-6-10/h1-4,10,17H,5-9H2
InChIKeyOCQJLWFQQFKXKX-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.54
Rot. Bonds4

About N-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline

N-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline (PubChem CID 115625279) has the molecular formula C13H16F3NO2S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
PubChem CID115625279
Molecular FormulaC13H16F3NO2S2
Molecular Weight339.40 g/mol
Exact Mass339.06
IUPAC NameN-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCC1CCSCC1)C(F)(F)F
InChIInChI=1S/C13H16F3NO2S2/c14-13(15,16)21(18,19)12-4-2-1-3-11(12)17-9-10-5-7-20-8-6-10/h1-4,10,17H,5-9H2
InChIKeyOCQJLWFQQFKXKX-UHFFFAOYSA-N
XLogP3.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclobutylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 43427667
N-(cyclohexylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 43427587
2-(thian-4-ylmethylamino)benzenesulfonamide
CID 113487772
4-fluoro-N-(thiolan-3-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 107296767
(2S)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 93044584
1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 43427898
N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline
CID 65027421
2-[(4-hydroxycyclohexyl)methylamino]benzenesulfonamide
CID 106130341
4-[[2-(difluoromethylsulfonyl)anilino]methyl]cyclohexan-1-ol
CID 106129965
4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
CID 133284902
2-[2-(trifluoromethylsulfonyl)anilino]ethyl carbamate
CID 83205222
3-[2-(trifluoromethylsulfonyl)anilino]propanamide
CID 43553664

Frequently Asked Questions

What is the IUPAC name of N-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline (CID 115625279) is N-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1ccccc1NCC1CCSCC1)C(F)(F)F.
What is the InChIKey of N-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is OCQJLWFQQFKXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S2/c14-13(15,16)21(18,19)12-4-2-1-3-11(12)17-9-10-5-7-20-8-6-10/h1-4,10,17H,5-9H2.
What are the key properties of N-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
N-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 339.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-4-ylmethyl)-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 115625279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).