1-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one

C32H33F2N5O4S — CID 59292336

About 1-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one

1-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one (PubChem CID 59292336) has the molecular formula C32H33F2N5O4S and a molecular weight of 621.71 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one.

Molecular Properties

• Compound Name: 1-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
• PubChem CID: 59292336
• Molecular Formula: C32H33F2N5O4S
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.22
• IUPAC Name: 1-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
• SMILES: O=C(c1c(-c2ccccc2)n(C2CCCN(S(=O)(=O)c3ccccc3)C2)c(=O)n1Cc1ccc(F)c(F)c1)N1CCNCC1
• InChI: InChI=1S/C32H33F2N5O4S/c33-27-14-13-23(20-28(27)34)21-38-30(31(40)36-18-15-35-16-19-36)29(24-8-3-1-4-9-24)39(32(38)41)25-10-7-17-37(22-25)44(42,43)26-11-5-2-6-12-26/h1-6,8-9,11-14,20,25,35H,7,10,15-19,21-22H2
• InChIKey: OWERBOOCZWRJJQ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 96.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one?

The IUPAC name of 1-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one (CID 59292336) is 1-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one.

What is the SMILES notation for 1-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one?

The canonical SMILES for 1-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one is O=C(c1c(-c2ccccc2)n(C2CCCN(S(=O)(=O)c3ccccc3)C2)c(=O)n1Cc1ccc(F)c(F)c1)N1CCNCC1.

What is the InChIKey of 1-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one?

The InChIKey is OWERBOOCZWRJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N5O4S/c33-27-14-13-23(20-28(27)34)21-38-30(31(40)36-18-15-35-16-19-36)29(24-8-3-1-4-9-24)39(32(38)41)25-10-7-17-37(22-25)44(42,43)26-11-5-2-6-12-26/h1-6,8-9,11-14,20,25,35H,7,10,15-19,21-22H2.

What are the key properties of 1-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one?

1-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one has a molecular weight of 621.71 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one is sourced from PubChem (CID 59292336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).