1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine

C22H29ClN2O3S — CID 91669896

IUPAC1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)cc1C
InChIInChI=1S/C22H29ClN2O3S/c1-4-5-14-28-22-9-8-20(15-18(22)3)29(26,27)25-12-10-24(11-13-25)19-7-6-17(2)21(23)16-19/h6-9,15-16H,4-5,10-14H2,1-3H3
InChIKeyQRCXGKDCXYPLOW-UHFFFAOYSA-N
MW437.01 g/mol
LogP4.65
Rot. Bonds7

About 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine

1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine (PubChem CID 91669896) has the molecular formula C22H29ClN2O3S and a molecular weight of 437.01 g/mol. Its IUPAC name is 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine.

Molecular Properties

Compound Name1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine
PubChem CID91669896
Molecular FormulaC22H29ClN2O3S
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC Name1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)cc1C
InChIInChI=1S/C22H29ClN2O3S/c1-4-5-14-28-22-9-8-20(15-18(22)3)29(26,27)25-12-10-24(11-13-25)19-7-6-17(2)21(23)16-19/h6-9,15-16H,4-5,10-14H2,1-3H3
InChIKeyQRCXGKDCXYPLOW-UHFFFAOYSA-N
XLogP4.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine
CID 91670225
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 35203146
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
CID 91670116
1-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1261021
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 100671557
1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
CID 43845535
1-(3-methyl-4-propoxyphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 91669821
1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
CID 1289904
1-(4-butoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 15943754
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine
CID 113075565
1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane
CID 87027482
1-(3-methyl-4-propoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585261

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine?
The IUPAC name of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine (CID 91669896) is 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine.
What is the SMILES notation for 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine?
The canonical SMILES for 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine is CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)cc1C.
What is the InChIKey of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine?
The InChIKey is QRCXGKDCXYPLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3S/c1-4-5-14-28-22-9-8-20(15-18(22)3)29(26,27)25-12-10-24(11-13-25)19-7-6-17(2)21(23)16-19/h6-9,15-16H,4-5,10-14H2,1-3H3.
What are the key properties of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine?
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine has a molecular weight of 437.01 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine is sourced from PubChem (CID 91669896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).