4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline

C11H17NO5S2 — CID 81207138

IUPAC4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline
SMILESCOc1ccc(N)c(S(=O)(=O)CCCS(C)(=O)=O)c1
InChIInChI=1S/C11H17NO5S2/c1-17-9-4-5-10(12)11(8-9)19(15,16)7-3-6-18(2,13)14/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyQBBIYDDIOKOVHY-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.49
Rot. Bonds6

About 4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline

4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline (PubChem CID 81207138) has the molecular formula C11H17NO5S2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline.

Molecular Properties

Compound Name4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline
PubChem CID81207138
Molecular FormulaC11H17NO5S2
Molecular Weight307.39 g/mol
Exact Mass307.05
IUPAC Name4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline
SMILESCOc1ccc(N)c(S(=O)(=O)CCCS(C)(=O)=O)c1
InChIInChI=1S/C11H17NO5S2/c1-17-9-4-5-10(12)11(8-9)19(15,16)7-3-6-18(2,13)14/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyQBBIYDDIOKOVHY-UHFFFAOYSA-N
XLogP0.49
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(methoxymethylsulfonyl)aniline
CID 81207309
4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81206904
2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline
CID 113474819
4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline
CID 82888470
2-(2-amino-5-methoxyphenyl)sulfonylacetamide
CID 81207136
lithium 2-amino-5-methoxybenzenesulfonate
CID 101304006
4-ethoxy-2-(4-methoxybutylsulfonyl)aniline
CID 104650980
4-[(2-amino-5-methoxyphenyl)sulfonylmethyl]phenol
CID 81206980
2-butan-2-ylsulfonyl-4-methoxyaniline
CID 81207556
6-(2-amino-5-ethoxyphenyl)sulfonylhexan-1-ol
CID 107707390
2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline
CID 81206584
2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
CID 81201299

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline?
The IUPAC name of 4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline (CID 81207138) is 4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline.
What is the SMILES notation for 4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline?
The canonical SMILES for 4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline is COc1ccc(N)c(S(=O)(=O)CCCS(C)(=O)=O)c1.
What is the InChIKey of 4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline?
The InChIKey is QBBIYDDIOKOVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S2/c1-17-9-4-5-10(12)11(8-9)19(15,16)7-3-6-18(2,13)14/h4-5,8H,3,6-7,12H2,1-2H3.
What are the key properties of 4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline?
4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline has a molecular weight of 307.39 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline is sourced from PubChem (CID 81207138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).