2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one

C25H33N3O3S — CID 162644028

IUPAC2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
SMILESCC(C(=O)N1Cc2ccccc2C1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H33N3O3S/c1-19(24(29)27-17-20-7-5-6-8-21(20)18-27)26-13-15-28(16-14-26)32(30,31)23-11-9-22(10-12-23)25(2,3)4/h5-12,19H,13-18H2,1-4H3
InChIKeyGSYYNSWQHWKRNM-UHFFFAOYSA-N
MW455.62 g/mol
LogP3.22
Rot. Bonds4

About 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one

2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one (PubChem CID 162644028) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
PubChem CID162644028
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
SMILESCC(C(=O)N1Cc2ccccc2C1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H33N3O3S/c1-19(24(29)27-17-20-7-5-6-8-21(20)18-27)26-13-15-28(16-14-26)32(30,31)23-11-9-22(10-12-23)25(2,3)4/h5-12,19H,13-18H2,1-4H3
InChIKeyGSYYNSWQHWKRNM-UHFFFAOYSA-N
XLogP3.22
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
The IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one (CID 162644028) is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one is CC(C(=O)N1Cc2ccccc2C1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
The InChIKey is GSYYNSWQHWKRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-19(24(29)27-17-20-7-5-6-8-21(20)18-27)26-13-15-28(16-14-26)32(30,31)23-11-9-22(10-12-23)25(2,3)4/h5-12,19H,13-18H2,1-4H3.
What are the key properties of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one has a molecular weight of 455.62 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one is sourced from PubChem (CID 162644028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).