4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline

C14H19N3O3S — CID 81175287

IUPAC4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline
SMILESCCOc1ccc(N)c(S(=O)(=O)CCCn2ccnc2)c1
InChIInChI=1S/C14H19N3O3S/c1-2-20-12-4-5-13(15)14(10-12)21(18,19)9-3-7-17-8-6-16-11-17/h4-6,8,10-11H,2-3,7,9,15H2,1H3
InChIKeyCMDIVUFLCWARAJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.73
Rot. Bonds7

About 4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline

4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline (PubChem CID 81175287) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline.

Molecular Properties

Compound Name4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline
PubChem CID81175287
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline
SMILESCCOc1ccc(N)c(S(=O)(=O)CCCn2ccnc2)c1
InChIInChI=1S/C14H19N3O3S/c1-2-20-12-4-5-13(15)14(10-12)21(18,19)9-3-7-17-8-6-16-11-17/h4-6,8,10-11H,2-3,7,9,15H2,1H3
InChIKeyCMDIVUFLCWARAJ-UHFFFAOYSA-N
XLogP1.73
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.73
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-ethoxy-2-(3-pyrrolidin-1-ylpropylsulfonyl)aniline
CID 81175150
6-(2-amino-5-ethoxyphenyl)sulfonylhexan-1-ol
CID 107707390
4-ethoxy-2-(4-methoxybutylsulfonyl)aniline
CID 104650980
4-ethoxy-2-(2-fluoroethylsulfonyl)aniline
CID 81176417
3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 82834117
2,4-diethoxy-N-(3-imidazol-1-ylpropyl)benzamide
CID 6464359
4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline
CID 81174676
4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline
CID 81174673
4-ethoxy-2-[(5-methyl-3-pyridinyl)methylsulfonyl]aniline
CID 102879919
5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine
CID 80739747
N-[(3-ethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155517
2-(3-imidazol-1-ylpropoxy)-4-methylaniline
CID 54961228

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline?
The IUPAC name of 4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline (CID 81175287) is 4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline.
What is the SMILES notation for 4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline?
The canonical SMILES for 4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline is CCOc1ccc(N)c(S(=O)(=O)CCCn2ccnc2)c1.
What is the InChIKey of 4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline?
The InChIKey is CMDIVUFLCWARAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-20-12-4-5-13(15)14(10-12)21(18,19)9-3-7-17-8-6-16-11-17/h4-6,8,10-11H,2-3,7,9,15H2,1H3.
What are the key properties of 4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline?
4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline has a molecular weight of 309.39 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline is sourced from PubChem (CID 81175287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).