4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline

C16H15NO2S2 — CID 81185854

IUPAC4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline
SMILESCc1cc(S(=O)(=O)Cc2csc3ccccc23)ccc1N
InChIInChI=1S/C16H15NO2S2/c1-11-8-13(6-7-15(11)17)21(18,19)10-12-9-20-16-5-3-2-4-14(12)16/h2-9H,10,17H2,1H3
InChIKeyKUDIQSHQXUYBNA-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.77
Rot. Bonds3

About 4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline

4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline (PubChem CID 81185854) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline
PubChem CID81185854
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline
SMILESCc1cc(S(=O)(=O)Cc2csc3ccccc23)ccc1N
InChIInChI=1S/C16H15NO2S2/c1-11-8-13(6-7-15(11)17)21(18,19)10-12-9-20-16-5-3-2-4-14(12)16/h2-9H,10,17H2,1H3
InChIKeyKUDIQSHQXUYBNA-UHFFFAOYSA-N
XLogP3.77
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-benzylsulfonyl-2-methylaniline
CID 81182009
1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone
CID 116553925
1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate
CID 63737772
ethane;3-ethyl-1-benzothiophene;bis(3-methyl-1-benzothiophene)
CID 142901816
methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate
CID 66115596
4-(2-ethylsulfonylethylsulfonyl)-2-methylaniline
CID 81181679
2-methyl-4-(2-methylpropylsulfonyl)aniline
CID 81182256
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline
CID 81181425
1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine
CID 115125075
2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate
CID 59987057
2-N-(1-benzothiophen-3-ylmethyl)-6-methylpyridine-2,5-diamine
CID 115147696
1-(1-benzothiophen-3-ylmethyl)-5-methyl-2,3-dihydroindol-6-amine
CID 83211596

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline?
The IUPAC name of 4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline (CID 81185854) is 4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline.
What is the SMILES notation for 4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline?
The canonical SMILES for 4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline is Cc1cc(S(=O)(=O)Cc2csc3ccccc23)ccc1N.
What is the InChIKey of 4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline?
The InChIKey is KUDIQSHQXUYBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c1-11-8-13(6-7-15(11)17)21(18,19)10-12-9-20-16-5-3-2-4-14(12)16/h2-9H,10,17H2,1H3.
What are the key properties of 4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline?
4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline has a molecular weight of 317.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline is sourced from PubChem (CID 81185854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).