1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C18H28N2O4S — CID 110817356

IUPAC1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(C(C)C)c2)CC1
InChIInChI=1S/C18H28N2O4S/c1-5-6-18(21)19-9-11-20(12-10-19)25(22,23)15-7-8-17(24-4)16(13-15)14(2)3/h7-8,13-14H,5-6,9-12H2,1-4H3
InChIKeyPLOAIWDBEYTHJR-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.45
Rot. Bonds6

About 1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one

1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 110817356) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID110817356
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(C(C)C)c2)CC1
InChIInChI=1S/C18H28N2O4S/c1-5-6-18(21)19-9-11-20(12-10-19)25(22,23)15-7-8-17(24-4)16(13-15)14(2)3/h7-8,13-14H,5-6,9-12H2,1-4H3
InChIKeyPLOAIWDBEYTHJR-UHFFFAOYSA-N
XLogP2.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazine-1-carboxylate
CID 6472834
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817644
methyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799101
1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9220144
1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817351
5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259560
1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726
1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 47068804
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
4-(3,4-dimethoxyphenyl)sulfonyl-N-pentan-2-ylpiperazine-1-carboxamide
CID 46486070
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 110817356) is 1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(C(C)C)c2)CC1.
What is the InChIKey of 1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is PLOAIWDBEYTHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-5-6-18(21)19-9-11-20(12-10-19)25(22,23)15-7-8-17(24-4)16(13-15)14(2)3/h7-8,13-14H,5-6,9-12H2,1-4H3.
What are the key properties of 1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 368.50 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 110817356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).