4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline

C14H17NO3S2 — CID 81206714

IUPAC4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline
SMILESCCc1ccc(CS(=O)(=O)c2ccc(N)cc2OC)s1
InChIInChI=1S/C14H17NO3S2/c1-3-11-5-6-12(19-11)9-20(16,17)14-7-4-10(15)8-13(14)18-2/h4-8H,3,9,15H2,1-2H3
InChIKeyPUTNICOIDRDPJM-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.88
Rot. Bonds5

About 4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline

4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline (PubChem CID 81206714) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline
PubChem CID81206714
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline
SMILESCCc1ccc(CS(=O)(=O)c2ccc(N)cc2OC)s1
InChIInChI=1S/C14H17NO3S2/c1-3-11-5-6-12(19-11)9-20(16,17)14-7-4-10(15)8-13(14)18-2/h4-8H,3,9,15H2,1-2H3
InChIKeyPUTNICOIDRDPJM-UHFFFAOYSA-N
XLogP2.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfonyl-3-methoxyaniline
CID 81207779
4-benzylsulfonyl-3-methoxyaniline
CID 81207616
4-hexylsulfonyl-3-methoxyaniline
CID 81206633
4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline
CID 81180425
4-(cyclohexylmethylsulfonyl)-3-methoxyaniline
CID 81206561
4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline
CID 114350238
3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline
CID 81207444
N-(5-amino-2-methoxyphenyl)-5-ethylthiophene-2-sulfonamide
CID 61454236
3-methoxy-4-(4-methylpentylsulfonyl)aniline
CID 83163001
4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81206552
4-amino-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 43257004
5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
CID 81206708

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline?
The IUPAC name of 4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline (CID 81206714) is 4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline.
What is the SMILES notation for 4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline?
The canonical SMILES for 4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline is CCc1ccc(CS(=O)(=O)c2ccc(N)cc2OC)s1.
What is the InChIKey of 4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline?
The InChIKey is PUTNICOIDRDPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-3-11-5-6-12(19-11)9-20(16,17)14-7-4-10(15)8-13(14)18-2/h4-8H,3,9,15H2,1-2H3.
What are the key properties of 4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline?
4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline has a molecular weight of 311.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline is sourced from PubChem (CID 81206714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).