N-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide

C20H25BrN4O5S — CID 139030526

IUPACN-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
SMILESCC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)C1=O
InChIInChI=1S/C20H25BrN4O5S/c1-20(13-5-6-13)18(27)25(19(28)23-20)12-17(26)22-14-7-8-15(21)16(11-14)31(29,30)24-9-3-2-4-10-24/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,22,26)(H,23,28)
InChIKeyCDJMQOCUCVPNIU-UHFFFAOYSA-N
MW513.41 g/mol
LogP2.28
Rot. Bonds6

About N-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide

N-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide (PubChem CID 139030526) has the molecular formula C20H25BrN4O5S and a molecular weight of 513.41 g/mol. Its IUPAC name is N-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
PubChem CID139030526
Molecular FormulaC20H25BrN4O5S
Molecular Weight513.41 g/mol
Exact Mass512.07
IUPAC NameN-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
SMILESCC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)C1=O
InChIInChI=1S/C20H25BrN4O5S/c1-20(13-5-6-13)18(27)25(19(28)23-20)12-17(26)22-14-7-8-15(21)16(11-14)31(29,30)24-9-3-2-4-10-24/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,22,26)(H,23,28)
InChIKeyCDJMQOCUCVPNIU-UHFFFAOYSA-N
XLogP2.28
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide?
The IUPAC name of N-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide (CID 139030526) is N-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide.
What is the SMILES notation for N-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide?
The canonical SMILES for N-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide is CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)C1=O.
What is the InChIKey of N-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide?
The InChIKey is CDJMQOCUCVPNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O5S/c1-20(13-5-6-13)18(27)25(19(28)23-20)12-17(26)22-14-7-8-15(21)16(11-14)31(29,30)24-9-3-2-4-10-24/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,22,26)(H,23,28).
What are the key properties of N-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide?
N-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide has a molecular weight of 513.41 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide is sourced from PubChem (CID 139030526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).