[4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone

C21H22N4O5S — CID 154725015

IUPAC[4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone
SMILESNc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3cc(O)c(N)c4ccccc34)CC2)c1
InChIInChI=1S/C21H22N4O5S/c22-13-5-6-17(26)16(11-13)21(28)24-7-9-25(10-8-24)31(29,30)19-12-18(27)20(23)15-4-2-1-3-14(15)19/h1-6,11-12,26-27H,7-10,22-23H2
InChIKeyJAAKRNZDBMWFIB-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.56
Rot. Bonds3

About [4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone

[4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone (PubChem CID 154725015) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is [4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone
PubChem CID154725015
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name[4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone
SMILESNc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3cc(O)c(N)c4ccccc34)CC2)c1
InChIInChI=1S/C21H22N4O5S/c22-13-5-6-17(26)16(11-13)21(28)24-7-9-25(10-8-24)31(29,30)19-12-18(27)20(23)15-4-2-1-3-14(15)19/h1-6,11-12,26-27H,7-10,22-23H2
InChIKeyJAAKRNZDBMWFIB-UHFFFAOYSA-N
XLogP1.56
TPSA150.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 27799663
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 41275092
4-(5-amino-2-methoxybenzoyl)piperazine-1-sulfonamide
CID 61140082
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
(5-chloro-2-hydroxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18105471
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 41275094
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 27562671
4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid
CID 69446701
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 8924804
(2-hydroxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27508668
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 17461395
(2-hydroxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 38068353

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone?
The IUPAC name of [4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone (CID 154725015) is [4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone.
What is the SMILES notation for [4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone?
The canonical SMILES for [4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone is Nc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3cc(O)c(N)c4ccccc34)CC2)c1.
What is the InChIKey of [4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone?
The InChIKey is JAAKRNZDBMWFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c22-13-5-6-17(26)16(11-13)21(28)24-7-9-25(10-8-24)31(29,30)19-12-18(27)20(23)15-4-2-1-3-14(15)19/h1-6,11-12,26-27H,7-10,22-23H2.
What are the key properties of [4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone?
[4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone has a molecular weight of 442.50 g/mol, XLogP of 1.56, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone is sourced from PubChem (CID 154725015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).