1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine

C21H28N2O3S — CID 3860166

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C21H28N2O3S/c1-21(2,3)17-5-11-20(12-6-17)27(24,25)23-15-13-22(14-16-23)18-7-9-19(26-4)10-8-18/h5-12H,13-16H2,1-4H3
InChIKeyJWYKKKRVYAJBJI-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.50
Rot. Bonds4

About 1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine

1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine (PubChem CID 3860166) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
PubChem CID3860166
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C21H28N2O3S/c1-21(2,3)17-5-11-20(12-6-17)27(24,25)23-15-13-22(14-16-23)18-7-9-19(26-4)10-8-18/h5-12H,13-16H2,1-4H3
InChIKeyJWYKKKRVYAJBJI-UHFFFAOYSA-N
XLogP3.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-(Diethylamino)benzyl)-4-methoxy-N-(p-tolyl)benzenesulfonamide
CID 71584280
Methyl 4-[(4-phenyl-1-piperazinyl)sulfonyl]phenyl ether
CID 756017
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-methylbenzenesulfonamide
CID 398712
4-[1-(4-Methoxyphenyl)-4,5-dihydroimidazol-2-yl]benzenesulfonamide
CID 145957040
N-(2-azepan-1-yl-2-oxoethyl)-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide
CID 1001017
6-Methoxy-2,2,4-trimethyl-1-[(4-methylphenyl)sulfonyl]-1,2-dihydroquinoline
CID 988603
N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 1135733
1-(2,3-Dimethylphenyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1147613
N-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-N-(2-phenylethyl)methanesulfonamide
CID 1021970
(E)-N-hydroxy-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 10194570
[2-(1-Benzenesulfonyl-5-methoxy-2,3-dihydro-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 10269916
4-[3-(4-Methoxy-phenyl)-2-oxo-2,3-dihydro-oxazol-4-yl]-benzenesulfonamide
CID 10665242

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine (CID 3860166) is 1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine?
The InChIKey is JWYKKKRVYAJBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-21(2,3)17-5-11-20(12-6-17)27(24,25)23-15-13-22(14-16-23)18-7-9-19(26-4)10-8-18/h5-12H,13-16H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine?
1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine has a molecular weight of 388.53 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 3860166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).