1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C27H34N2O3S — CID 3154060

IUPAC1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C(=O)C2
InChIInChI=1S/C27H34N2O3S/c1-26(2)23-13-14-27(26,24(30)19-23)20-33(31,32)29-17-15-28(16-18-29)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,23,25H,13-20H2,1-2H3
InChIKeyIHCMAQXWUYVJFH-UHFFFAOYSA-N
MW466.65 g/mol
LogP4.12
Rot. Bonds6

About 1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 3154060) has the molecular formula C27H34N2O3S and a molecular weight of 466.65 g/mol. Its IUPAC name is 1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID3154060
Molecular FormulaC27H34N2O3S
Molecular Weight466.65 g/mol
Exact Mass466.23
IUPAC Name1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C(=O)C2
InChIInChI=1S/C27H34N2O3S/c1-26(2)23-13-14-27(26,24(30)19-23)20-33(31,32)29-17-15-28(16-18-29)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,23,25H,13-20H2,1-2H3
InChIKeyIHCMAQXWUYVJFH-UHFFFAOYSA-N
XLogP4.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 3154060) is 1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C(=O)C2.
What is the InChIKey of 1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is IHCMAQXWUYVJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3S/c1-26(2)23-13-14-27(26,24(30)19-23)20-33(31,32)29-17-15-28(16-18-29)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,23,25H,13-20H2,1-2H3.
What are the key properties of 1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 466.65 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 3154060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).