[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone

C21H26N2O5S — CID 55862657

IUPAC[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone
SMILESCCCOc1cccc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3O)CC2)c1
InChIInChI=1S/C21H26N2O5S/c1-3-13-28-18-6-4-5-17(15-18)21(25)22-9-11-23(12-10-22)29(26,27)20-14-16(2)7-8-19(20)24/h4-8,14-15,24H,3,9-13H2,1-2H3
InChIKeyXIAWKCBSYQHOTA-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.64
Rot. Bonds6

About [4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone

[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone (PubChem CID 55862657) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone
PubChem CID55862657
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone
SMILESCCCOc1cccc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3O)CC2)c1
InChIInChI=1S/C21H26N2O5S/c1-3-13-28-18-6-4-5-17(15-18)21(25)22-9-11-23(12-10-22)29(26,27)20-14-16(2)7-8-19(20)24/h4-8,14-15,24H,3,9-13H2,1-2H3
InChIKeyXIAWKCBSYQHOTA-UHFFFAOYSA-N
XLogP2.64
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55863797
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55863290
(4-phenylpiperazin-1-yl)-(3-propoxyphenyl)methanone
CID 17175869
[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55862141
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495905
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methylphenyl)methanone
CID 26869057
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 18280286
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
(3-ethoxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17217500
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
ethyl N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]carbamate
CID 26283493
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2052004

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone?
The IUPAC name of [4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone (CID 55862657) is [4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone.
What is the SMILES notation for [4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone?
The canonical SMILES for [4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone is CCCOc1cccc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3O)CC2)c1.
What is the InChIKey of [4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone?
The InChIKey is XIAWKCBSYQHOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-3-13-28-18-6-4-5-17(15-18)21(25)22-9-11-23(12-10-22)29(26,27)20-14-16(2)7-8-19(20)24/h4-8,14-15,24H,3,9-13H2,1-2H3.
What are the key properties of [4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone?
[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone has a molecular weight of 418.52 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone is sourced from PubChem (CID 55862657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).