1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea

C22H27BrFN3O5S — CID 46903709

About 1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea

1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea (PubChem CID 46903709) has the molecular formula C22H27BrFN3O5S and a molecular weight of 544.44 g/mol. Its IUPAC name is 1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea
• PubChem CID: 46903709
• Molecular Formula: C22H27BrFN3O5S
• Molecular Weight: 544.44 g/mol
• Exact Mass: 543.08
• IUPAC Name: 1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(F)c2)Oc2cc(Br)ccc2S1(=O)=O
• InChI: InChI=1S/C22H27BrFN3O5S/c1-14-11-27(15(2)13-28)33(30,31)21-8-7-16(23)9-19(21)32-20(14)12-26(3)22(29)25-18-6-4-5-17(24)10-18/h4-10,14-15,20,28H,11-13H2,1-3H3,(H,25,29)/t14-,15+,20-/m0/s1
• InChIKey: DBUNSMGOUKNDFR-MDOVXXIYSA-N
• XLogP: 3.52
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea?

The IUPAC name of 1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea (CID 46903709) is 1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea.

What is the SMILES notation for 1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea?

The canonical SMILES for 1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(F)c2)Oc2cc(Br)ccc2S1(=O)=O.

What is the InChIKey of 1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea?

The InChIKey is DBUNSMGOUKNDFR-MDOVXXIYSA-N. The full InChI is InChI=1S/C22H27BrFN3O5S/c1-14-11-27(15(2)13-28)33(30,31)21-8-7-16(23)9-19(21)32-20(14)12-26(3)22(29)25-18-6-4-5-17(24)10-18/h4-10,14-15,20,28H,11-13H2,1-3H3,(H,25,29)/t14-,15+,20-/m0/s1.

What are the key properties of 1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea?

1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea has a molecular weight of 544.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea is sourced from PubChem (CID 46903709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).