2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline

C9H13NO4S2 — CID 170945991

IUPAC2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline
SMILESCOc1ccc(S(=O)(=O)CCOS)cc1N
InChIInChI=1S/C9H13NO4S2/c1-13-9-3-2-7(6-8(9)10)16(11,12)5-4-14-15/h2-3,6,15H,4-5,10H2,1H3
InChIKeyKIWLOGFSNATPMR-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.91
Rot. Bonds5

About 2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline

2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline (PubChem CID 170945991) has the molecular formula C9H13NO4S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline.

Molecular Properties

Compound Name2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline
PubChem CID170945991
Molecular FormulaC9H13NO4S2
Molecular Weight263.34 g/mol
Exact Mass263.03
IUPAC Name2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline
SMILESCOc1ccc(S(=O)(=O)CCOS)cc1N
InChIInChI=1S/C9H13NO4S2/c1-13-9-3-2-7(6-8(9)10)16(11,12)5-4-14-15/h2-3,6,15H,4-5,10H2,1H3
InChIKeyKIWLOGFSNATPMR-UHFFFAOYSA-N
XLogP0.91
TPSA78.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 15153318
3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
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3-amino-N-dodecyl-4-methoxybenzenesulfonamide
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methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate
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3-amino-4-methoxy-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
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CID 107843502
2-[(3-amino-4-methoxyphenyl)sulfonylamino]-N-methylacetamide
CID 43310349
3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid
CID 19877100
3-amino-4-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60893077
3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 29269773
3-amino-4-methoxy-N-methyl-N-phenylbenzenesulfonamide
CID 28542327

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline?
The IUPAC name of 2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline (CID 170945991) is 2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline.
What is the SMILES notation for 2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline?
The canonical SMILES for 2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline is COc1ccc(S(=O)(=O)CCOS)cc1N.
What is the InChIKey of 2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline?
The InChIKey is KIWLOGFSNATPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S2/c1-13-9-3-2-7(6-8(9)10)16(11,12)5-4-14-15/h2-3,6,15H,4-5,10H2,1H3.
What are the key properties of 2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline?
2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline has a molecular weight of 263.34 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(2-sulfanyloxyethylsulfonyl)aniline is sourced from PubChem (CID 170945991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).