methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate

About methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate

methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate (PubChem CID 122595951) has the molecular formula C22H22BrClFN5O5S and a molecular weight of 602.87 g/mol. Its IUPAC name is methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name	methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate
PubChem CID	122595951
Molecular Formula	C22H22BrClFN5O5S
Molecular Weight	602.87 g/mol
Exact Mass	601.02
IUPAC Name	methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate
SMILES	COC(=O)NCC(=O)NCCCNS(=O)(=O)c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl
InChI	InChI=1S/C22H22BrClFN5O5S/c1-35-22(32)28-12-20(31)26-7-2-8-29-36(33,34)19-10-14(4-6-16(19)24)21-27-11-18(30-21)13-3-5-15(23)17(25)9-13/h3-6,9-11,29H,2,7-8,12H2,1H3,(H,26,31)(H,27,30)(H,28,32)
InChIKey	LYFALSSZOCSZSX-UHFFFAOYSA-N
XLogP	3.44
TPSA	142.28 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.87
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate (CID 122595951) is methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate is COC(=O)NCC(=O)NCCCNS(=O)(=O)c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl.

What is the InChIKey of methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate?

The InChIKey is LYFALSSZOCSZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClFN5O5S/c1-35-22(32)28-12-20(31)26-7-2-8-29-36(33,34)19-10-14(4-6-16(19)24)21-27-11-18(30-21)13-3-5-15(23)17(25)9-13/h3-6,9-11,29H,2,7-8,12H2,1H3,(H,26,31)(H,27,30)(H,28,32).

What are the key properties of methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate?

methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate has a molecular weight of 602.87 g/mol, XLogP of 3.44, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 122595951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).