2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one

C23H31N3O4S — CID 55728971

IUPAC2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCN(Cc2ccc(S(=O)(=O)N3CCCC3)o2)CC1)c1ccccc1
InChIInChI=1S/C23H31N3O4S/c1-23(2,19-8-4-3-5-9-19)22(27)25-16-14-24(15-17-25)18-20-10-11-21(30-20)31(28,29)26-12-6-7-13-26/h3-5,8-11H,6-7,12-18H2,1-2H3
InChIKeyFUFZXDYIBHKTLN-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.69
Rot. Bonds6

About 2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one

2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 55728971) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID55728971
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCN(Cc2ccc(S(=O)(=O)N3CCCC3)o2)CC1)c1ccccc1
InChIInChI=1S/C23H31N3O4S/c1-23(2,19-8-4-3-5-9-19)22(27)25-16-14-24(15-17-25)18-20-10-11-21(30-20)31(28,29)26-12-6-7-13-26/h3-5,8-11H,6-7,12-18H2,1-2H3
InChIKeyFUFZXDYIBHKTLN-UHFFFAOYSA-N
XLogP2.69
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one (CID 55728971) is 2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one is CC(C)(C(=O)N1CCN(Cc2ccc(S(=O)(=O)N3CCCC3)o2)CC1)c1ccccc1.
What is the InChIKey of 2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is FUFZXDYIBHKTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-23(2,19-8-4-3-5-9-19)22(27)25-16-14-24(15-17-25)18-20-10-11-21(30-20)31(28,29)26-12-6-7-13-26/h3-5,8-11H,6-7,12-18H2,1-2H3.
What are the key properties of 2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one?
2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 445.59 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenyl-1-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55728971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).