4-methylsulfonyl-N-(thian-4-ylmethyl)aniline

C13H19NO2S2 — CID 113412268

IUPAC4-methylsulfonyl-N-(thian-4-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccc(NCC2CCSCC2)cc1
InChIInChI=1S/C13H19NO2S2/c1-18(15,16)13-4-2-12(3-5-13)14-10-11-6-8-17-9-7-11/h2-5,11,14H,6-10H2,1H3
InChIKeyJHWIUULAXIWSME-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.65
Rot. Bonds4

About 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline

4-methylsulfonyl-N-(thian-4-ylmethyl)aniline (PubChem CID 113412268) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-methylsulfonyl-N-(thian-4-ylmethyl)aniline
PubChem CID113412268
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name4-methylsulfonyl-N-(thian-4-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccc(NCC2CCSCC2)cc1
InChIInChI=1S/C13H19NO2S2/c1-18(15,16)13-4-2-12(3-5-13)14-10-11-6-8-17-9-7-11/h2-5,11,14H,6-10H2,1H3
InChIKeyJHWIUULAXIWSME-UHFFFAOYSA-N
XLogP2.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methylsulfonylanilino)methyl]cyclohexan-1-ol
CID 106130891
N-ethyl-4-(thiolan-3-ylmethylamino)benzenesulfonamide
CID 107131760
6-methylsulfonyl-N-(thiolan-3-ylmethyl)pyridin-3-amine
CID 107131447
1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107165823
4-(cyclopropylmethylamino)-N-ethylbenzenesulfonamide
CID 43453957
2-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 122153984
N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline
CID 43685183
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline
CID 63897640
N-(cyclopropylmethyl)-6-methylsulfonylpyridin-3-amine
CID 43675328
1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone
CID 113487267
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline
CID 60816642
4-[(4-chlorocyclohexyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 106125831

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline?
The IUPAC name of 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline (CID 113412268) is 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline.
What is the SMILES notation for 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline?
The canonical SMILES for 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline is CS(=O)(=O)c1ccc(NCC2CCSCC2)cc1.
What is the InChIKey of 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline?
The InChIKey is JHWIUULAXIWSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-18(15,16)13-4-2-12(3-5-13)14-10-11-6-8-17-9-7-11/h2-5,11,14H,6-10H2,1H3.
What are the key properties of 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline?
4-methylsulfonyl-N-(thian-4-ylmethyl)aniline has a molecular weight of 285.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(thian-4-ylmethyl)aniline is sourced from PubChem (CID 113412268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).