6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one

C20H23BrN4O4S — CID 66852720

IUPAC6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)CCS(=O)(=O)c3ccc(Br)cc3)CC1)C2
InChIInChI=1S/C20H23BrN4O4S/c1-14-22-12-17-13-24(20(27)25(14)17)16-6-9-23(10-7-16)19(26)8-11-30(28,29)18-4-2-15(21)3-5-18/h2-5,12,16H,6-11,13H2,1H3
InChIKeyOXNHHGFKSKCTDJ-UHFFFAOYSA-N
MW495.40 g/mol
LogP2.59
Rot. Bonds5

About 6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one

6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one (PubChem CID 66852720) has the molecular formula C20H23BrN4O4S and a molecular weight of 495.40 g/mol. Its IUPAC name is 6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one.

Molecular Properties

Compound Name6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one
PubChem CID66852720
Molecular FormulaC20H23BrN4O4S
Molecular Weight495.40 g/mol
Exact Mass494.06
IUPAC Name6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)CCS(=O)(=O)c3ccc(Br)cc3)CC1)C2
InChIInChI=1S/C20H23BrN4O4S/c1-14-22-12-17-13-24(20(27)25(14)17)16-6-9-23(10-7-16)19(26)8-11-30(28,29)18-4-2-15(21)3-5-18/h2-5,12,16H,6-11,13H2,1H3
InChIKeyOXNHHGFKSKCTDJ-UHFFFAOYSA-N
XLogP2.59
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one?
The IUPAC name of 6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one (CID 66852720) is 6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one.
What is the SMILES notation for 6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one?
The canonical SMILES for 6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one is Cc1ncc2n1C(=O)N(C1CCN(C(=O)CCS(=O)(=O)c3ccc(Br)cc3)CC1)C2.
What is the InChIKey of 6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one?
The InChIKey is OXNHHGFKSKCTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O4S/c1-14-22-12-17-13-24(20(27)25(14)17)16-6-9-23(10-7-16)19(26)8-11-30(28,29)18-4-2-15(21)3-5-18/h2-5,12,16H,6-11,13H2,1H3.
What are the key properties of 6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one?
6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one has a molecular weight of 495.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(4-bromophenyl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one is sourced from PubChem (CID 66852720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).