1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine

C21H28N2O3S — CID 113079245

IUPAC1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C21H28N2O3S/c1-2-3-17-27(24,25)23-15-13-22(14-16-23)20-9-11-21(12-10-20)26-18-19-7-5-4-6-8-19/h4-12H,2-3,13-18H2,1H3
InChIKeyDUBFMKHXPIOMEV-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.52
Rot. Bonds8

About 1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine

1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine (PubChem CID 113079245) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine.

Molecular Properties

Compound Name1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine
PubChem CID113079245
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C21H28N2O3S/c1-2-3-17-27(24,25)23-15-13-22(14-16-23)20-9-11-21(12-10-20)26-18-19-7-5-4-6-8-19/h4-12H,2-3,13-18H2,1H3
InChIKeyDUBFMKHXPIOMEV-UHFFFAOYSA-N
XLogP3.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.52
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-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yl]hydroxylamine
CID 11641610
1-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-4-methylpiperazine
CID 113079193
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid
CID 67298264
N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide
CID 90797595
4-(4-butylsulfonylpiperazin-1-yl)benzonitrile
CID 113081083
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine
CID 43654044
1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine
CID 174532764
benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate
CID 110799289
4-(4-propylsulfonylpiperazin-1-yl)phenol
CID 2422978
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016
1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine?
The IUPAC name of 1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine (CID 113079245) is 1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine.
What is the SMILES notation for 1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine?
The canonical SMILES for 1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine is CCCCS(=O)(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of 1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine?
The InChIKey is DUBFMKHXPIOMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-2-3-17-27(24,25)23-15-13-22(14-16-23)20-9-11-21(12-10-20)26-18-19-7-5-4-6-8-19/h4-12H,2-3,13-18H2,1H3.
What are the key properties of 1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine?
1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine has a molecular weight of 388.53 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine is sourced from PubChem (CID 113079245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).