(4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone

C21H26N2O3S — CID 169277909

IUPAC(4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone
SMILESCC(C)c1cccc(-c2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)c1
InChIInChI=1S/C21H26N2O3S/c1-16(2)19-5-4-6-20(15-19)17-7-9-18(10-8-17)21(24)22-11-13-23(14-12-22)27(3,25)26/h4-10,15-16H,11-14H2,1-3H3
InChIKeyHNGIRZUKQWGPKJ-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.19
Rot. Bonds4

About (4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone

(4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone (PubChem CID 169277909) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone
PubChem CID169277909
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone
SMILESCC(C)c1cccc(-c2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)c1
InChIInChI=1S/C21H26N2O3S/c1-16(2)19-5-4-6-20(15-19)17-7-9-18(10-8-17)21(24)22-11-13-23(14-12-22)27(3,25)26/h4-10,15-16H,11-14H2,1-3H3
InChIKeyHNGIRZUKQWGPKJ-UHFFFAOYSA-N
XLogP3.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

piperidin-1-yl-[4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenyl]methanone
CID 97438053
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CID 119065535
[4-(furan-2-yl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 71690162
(4-methylpiperazin-1-yl)-[4-(4-propan-2-ylphenyl)phenyl]methanone
CID 59232586
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(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252110
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9369509
(4-methylsulfonylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 24517801
[4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51128361
[4-(3-methylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110365418
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
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CID 39346910

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone (CID 169277909) is (4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone is CC(C)c1cccc(-c2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)c1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone?
The InChIKey is HNGIRZUKQWGPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16(2)19-5-4-6-20(15-19)17-7-9-18(10-8-17)21(24)22-11-13-23(14-12-22)27(3,25)26/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of (4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone?
(4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone has a molecular weight of 386.52 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone is sourced from PubChem (CID 169277909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).