(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one

C25H28N2O4S — CID 92677927

IUPAC(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
SMILESCC[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C25H28N2O4S/c1-3-24(31-22-11-10-20-6-4-5-7-21(20)18-22)25(28)26-14-16-27(17-15-26)32(29,30)23-12-8-19(2)9-13-23/h4-13,18,24H,3,14-17H2,1-2H3/t24-/m1/s1
InChIKeyRAYUAIPFNOJPTC-XMMPIXPASA-N
MW452.58 g/mol
LogP3.84
Rot. Bonds6

About (2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one

(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one (PubChem CID 92677927) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is (2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
PubChem CID92677927
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
SMILESCC[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C25H28N2O4S/c1-3-24(31-22-11-10-20-6-4-5-7-21(20)18-22)25(28)26-14-16-27(17-15-26)32(29,30)23-12-8-19(2)9-13-23/h4-13,18,24H,3,14-17H2,1-2H3/t24-/m1/s1
InChIKeyRAYUAIPFNOJPTC-XMMPIXPASA-N
XLogP3.84
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 92675803
2-(3-methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 46771493
(2R)-2-(3-methoxyphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 94019783
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one
CID 132667026
(2R)-1-(4-methylpiperidin-1-yl)-2-naphthalen-2-yloxybutan-1-one
CID 92674448
(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 38007048
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 30388193
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1072046
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
(2S)-2-naphthalen-2-yloxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 92676495
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 21472286

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one?
The IUPAC name of (2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one (CID 92677927) is (2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one.
What is the SMILES notation for (2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one?
The canonical SMILES for (2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one is CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of (2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one?
The InChIKey is RAYUAIPFNOJPTC-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-3-24(31-22-11-10-20-6-4-5-7-21(20)18-22)25(28)26-14-16-27(17-15-26)32(29,30)23-12-8-19(2)9-13-23/h4-13,18,24H,3,14-17H2,1-2H3/t24-/m1/s1.
What are the key properties of (2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one?
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one has a molecular weight of 452.58 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one is sourced from PubChem (CID 92677927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).