4-ethoxy-2-(4-methoxybutylsulfonyl)aniline

C13H21NO4S — CID 104650980

IUPAC4-ethoxy-2-(4-methoxybutylsulfonyl)aniline
SMILESCCOc1ccc(N)c(S(=O)(=O)CCCCOC)c1
InChIInChI=1S/C13H21NO4S/c1-3-18-11-6-7-12(14)13(10-11)19(15,16)9-5-4-8-17-2/h6-7,10H,3-5,8-9,14H2,1-2H3
InChIKeyYYGMUTXMRQRTES-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.87
Rot. Bonds8

About 4-ethoxy-2-(4-methoxybutylsulfonyl)aniline

4-ethoxy-2-(4-methoxybutylsulfonyl)aniline (PubChem CID 104650980) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-ethoxy-2-(4-methoxybutylsulfonyl)aniline.

Molecular Properties

Compound Name4-ethoxy-2-(4-methoxybutylsulfonyl)aniline
PubChem CID104650980
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name4-ethoxy-2-(4-methoxybutylsulfonyl)aniline
SMILESCCOc1ccc(N)c(S(=O)(=O)CCCCOC)c1
InChIInChI=1S/C13H21NO4S/c1-3-18-11-6-7-12(14)13(10-11)19(15,16)9-5-4-8-17-2/h6-7,10H,3-5,8-9,14H2,1-2H3
InChIKeyYYGMUTXMRQRTES-UHFFFAOYSA-N
XLogP1.87
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-5-methoxybenzenesulfonic acid
CID 83260
2-[(2-Amino-5-ethoxyphenyl)disulfanyl]-4-ethoxyaniline
CID 4871174
MMP-2/MMP-9 Inhibitor V
CID 11682752
4-[4-(Thiiran-2-ylmethylsulfonyl)phenoxy]aniline
CID 54669762
ND-322 hydrochloride
CID 54757100
(7-ethoxy-2H-1,4-benzothiazin-2-yl)methanesulfonamide
CID 129012227
N-(4-ethoxyphenyl)-4-(methylthio)benzenesulfonamide
CID 967259
2,5-dimethoxy-N-[2-(methylthio)phenyl]benzenesulfonamide
CID 971355
4-ethoxy-N-[2-(methylthio)phenyl]benzenesulfonamide
CID 971455
4-[4-[[(2S)-thiiran-2-yl]methylsulfonyl]phenoxy]aniline;hydrochloride
CID 122191012
4-[4-[[(2R)-thiiran-2-yl]methylsulfonyl]phenoxy]aniline;hydrochloride
CID 122191014
3-methoxy-N-(4-phenoxyphenyl)benzenesulfonamide
CID 134134996

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(4-methoxybutylsulfonyl)aniline?
The IUPAC name of 4-ethoxy-2-(4-methoxybutylsulfonyl)aniline (CID 104650980) is 4-ethoxy-2-(4-methoxybutylsulfonyl)aniline.
What is the SMILES notation for 4-ethoxy-2-(4-methoxybutylsulfonyl)aniline?
The canonical SMILES for 4-ethoxy-2-(4-methoxybutylsulfonyl)aniline is CCOc1ccc(N)c(S(=O)(=O)CCCCOC)c1.
What is the InChIKey of 4-ethoxy-2-(4-methoxybutylsulfonyl)aniline?
The InChIKey is YYGMUTXMRQRTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-3-18-11-6-7-12(14)13(10-11)19(15,16)9-5-4-8-17-2/h6-7,10H,3-5,8-9,14H2,1-2H3.
What are the key properties of 4-ethoxy-2-(4-methoxybutylsulfonyl)aniline?
4-ethoxy-2-(4-methoxybutylsulfonyl)aniline has a molecular weight of 287.38 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(4-methoxybutylsulfonyl)aniline is sourced from PubChem (CID 104650980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).