methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C25H28BrN5O5S — CID 66620598

About methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66620598) has the molecular formula C25H28BrN5O5S and a molecular weight of 590.50 g/mol. Its IUPAC name is methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 66620598
• Molecular Formula: C25H28BrN5O5S
• Molecular Weight: 590.50 g/mol
• Exact Mass: 589.10
• IUPAC Name: methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CN(S(=O)(=O)c2ccccc2)CC1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C25H28BrN5O5S/c1-16(2)22(29-25(33)36-3)24(32)31-15-30(37(34,35)19-7-5-4-6-8-19)14-21(31)23-27-13-20(28-23)17-9-11-18(26)12-10-17/h4-13,16,21-22H,14-15H2,1-3H3,(H,27,28)(H,29,33)
• InChIKey: LTZYHIMZHPCVTI-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 124.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.50
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66620598) is methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CN(S(=O)(=O)c2ccccc2)CC1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LTZYHIMZHPCVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O5S/c1-16(2)22(29-25(33)36-3)24(32)31-15-30(37(34,35)19-7-5-4-6-8-19)14-21(31)23-27-13-20(28-23)17-9-11-18(26)12-10-17/h4-13,16,21-22H,14-15H2,1-3H3,(H,27,28)(H,29,33).

What are the key properties of methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 590.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66620598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).