4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline

C20H27N3O3S — CID 59442855

IUPAC4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline
SMILESCCN1CCN(S(=O)(=O)c2cc(N)ccc2Oc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C20H27N3O3S/c1-4-22-7-9-23(10-8-22)27(24,25)20-14-17(21)5-6-19(20)26-18-12-15(2)11-16(3)13-18/h5-6,11-14H,4,7-10,21H2,1-3H3
InChIKeyVAWIEWRMXBYJPH-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.00
Rot. Bonds5

About 4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline

4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline (PubChem CID 59442855) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline
PubChem CID59442855
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline
SMILESCCN1CCN(S(=O)(=O)c2cc(N)ccc2Oc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C20H27N3O3S/c1-4-22-7-9-23(10-8-22)27(24,25)20-14-17(21)5-6-19(20)26-18-12-15(2)11-16(3)13-18/h5-6,11-14H,4,7-10,21H2,1-3H3
InChIKeyVAWIEWRMXBYJPH-UHFFFAOYSA-N
XLogP3.00
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.00
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

2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile
CID 141335429
1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine
CID 59260774
4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline
CID 62149272
4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 59549124
4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 141283435
2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline
CID 81396910
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline
CID 89022729
1-(2,4-dimethoxy-3-methylphenyl)sulfonyl-4-ethylpiperazine
CID 110758690
2-[4-(4-amino-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501290
5-(4-ethylpiperazin-1-yl)sulfonyl-2-methoxyaniline
CID 29040961
3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline
CID 61140630

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline (CID 59442855) is 4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline is CCN1CCN(S(=O)(=O)c2cc(N)ccc2Oc2cc(C)cc(C)c2)CC1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline?
The InChIKey is VAWIEWRMXBYJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-4-22-7-9-23(10-8-22)27(24,25)20-14-17(21)5-6-19(20)26-18-12-15(2)11-16(3)13-18/h5-6,11-14H,4,7-10,21H2,1-3H3.
What are the key properties of 4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline?
4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline has a molecular weight of 389.52 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 59442855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).