[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

C24H27N5O3S — CID 33155139

IUPAC[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)cc1
InChIInChI=1S/C24H27N5O3S/c1-18(2)19-7-9-22(10-8-19)33(31,32)29-15-13-28(14-16-29)23(30)20-5-3-6-21(17-20)27-24-25-11-4-12-26-24/h3-12,17-18H,13-16H2,1-2H3,(H,25,26,27)
InChIKeyWRHHJSFTJIDHPQ-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.49
Rot. Bonds6

About [4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (PubChem CID 33155139) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is [4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
PubChem CID33155139
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)cc1
InChIInChI=1S/C24H27N5O3S/c1-18(2)19-7-9-22(10-8-19)33(31,32)29-15-13-28(14-16-29)23(30)20-5-3-6-21(17-20)27-24-25-11-4-12-26-24/h3-12,17-18H,13-16H2,1-2H3,(H,25,26,27)
InChIKeyWRHHJSFTJIDHPQ-UHFFFAOYSA-N
XLogP3.49
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 2711263
N-[3-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 17391677
(2,6-difluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4249772
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9369509
(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46451835
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26869413
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 34182939
(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 46605705
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 134048474
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 7408927
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 42905627

Frequently Asked Questions

What is the IUPAC name of [4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The IUPAC name of [4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (CID 33155139) is [4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.
What is the SMILES notation for [4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The canonical SMILES for [4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)cc1.
What is the InChIKey of [4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The InChIKey is WRHHJSFTJIDHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-18(2)19-7-9-22(10-8-19)33(31,32)29-15-13-28(14-16-29)23(30)20-5-3-6-21(17-20)27-24-25-11-4-12-26-24/h3-12,17-18H,13-16H2,1-2H3,(H,25,26,27).
What are the key properties of [4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone has a molecular weight of 465.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is sourced from PubChem (CID 33155139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).