1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine

C27H30Cl2N2O3S — CID 46102582

IUPAC1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine
SMILESCc1ccccc1S(=O)(=O)N1CCN(CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H30Cl2N2O3S/c1-21-5-2-3-6-26(21)35(32,33)31-18-16-30(17-19-31)15-4-20-34-27(22-7-11-24(28)12-8-22)23-9-13-25(29)14-10-23/h2-3,5-14,27H,4,15-20H2,1H3
InChIKeyYVAVQWYKCSUPPH-UHFFFAOYSA-N
MW533.52 g/mol
LogP5.80
Rot. Bonds9

About 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine

1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine (PubChem CID 46102582) has the molecular formula C27H30Cl2N2O3S and a molecular weight of 533.52 g/mol. Its IUPAC name is 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine
PubChem CID46102582
Molecular FormulaC27H30Cl2N2O3S
Molecular Weight533.52 g/mol
Exact Mass532.14
IUPAC Name1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine
SMILESCc1ccccc1S(=O)(=O)N1CCN(CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H30Cl2N2O3S/c1-21-5-2-3-6-26(21)35(32,33)31-18-16-30(17-19-31)15-4-20-34-27(22-7-11-24(28)12-8-22)23-9-13-25(29)14-10-23/h2-3,5-14,27H,4,15-20H2,1H3
InChIKeyYVAVQWYKCSUPPH-UHFFFAOYSA-N
XLogP5.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 55.80
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-(2-methylphenyl)sulfonylaziridine
CID 22214975
1-[2-(4-methylphenoxy)ethyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 110638181
4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one
CID 110398574
1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
CID 176945327
1-(2,2-dimethylpropyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 110290792
1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 92772362
1-(2-chlorophenyl)sulfonyl-4-pentylpiperazine
CID 45369123
1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 113073220
1-(2-fluorophenyl)sulfonyl-4-pentylpiperazine
CID 45369127
3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole
CID 11566183
1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
CID 45366345
1-butylsulfonyl-4-(2-methylphenyl)sulfonylpiperazine
CID 110819064

Frequently Asked Questions

What is the IUPAC name of 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine (CID 46102582) is 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine is Cc1ccccc1S(=O)(=O)N1CCN(CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine?
The InChIKey is YVAVQWYKCSUPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O3S/c1-21-5-2-3-6-26(21)35(32,33)31-18-16-30(17-19-31)15-4-20-34-27(22-7-11-24(28)12-8-22)23-9-13-25(29)14-10-23/h2-3,5-14,27H,4,15-20H2,1H3.
What are the key properties of 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine?
1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine has a molecular weight of 533.52 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 46102582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).