1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one

C23H30N2O5S — CID 108569120

IUPAC1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C23H30N2O5S/c1-18-16-21(29-3)22(17-19(18)2)31(27,28)25-13-11-24(12-14-25)23(26)10-7-15-30-20-8-5-4-6-9-20/h4-6,8-9,16-17H,7,10-15H2,1-3H3
InChIKeyANGVQEXCNUKKCK-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.00
Rot. Bonds8

About 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one

1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one (PubChem CID 108569120) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
PubChem CID108569120
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C23H30N2O5S/c1-18-16-21(29-3)22(17-19(18)2)31(27,28)25-13-11-24(12-14-25)23(26)10-7-15-30-20-8-5-4-6-9-20/h4-6,8-9,16-17H,7,10-15H2,1-3H3
InChIKeyANGVQEXCNUKKCK-UHFFFAOYSA-N
XLogP3.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817640
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 18777532
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108569767
N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide
CID 108567929
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 18280286
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one
CID 110810028
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 108533628
1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817224
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 110398993

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one (CID 108569120) is 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one is COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(C(=O)CCCOc2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is ANGVQEXCNUKKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-18-16-21(29-3)22(17-19(18)2)31(27,28)25-13-11-24(12-14-25)23(26)10-7-15-30-20-8-5-4-6-9-20/h4-6,8-9,16-17H,7,10-15H2,1-3H3.
What are the key properties of 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one?
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 446.57 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 108569120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).