(2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C32H30BrN3O5S — CID 125062277

About (2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125062277) has the molecular formula C32H30BrN3O5S and a molecular weight of 648.58 g/mol. Its IUPAC name is (2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125062277
• Molecular Formula: C32H30BrN3O5S
• Molecular Weight: 648.58 g/mol
• Exact Mass: 647.11
• IUPAC Name: (2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)Cc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C32H30BrN3O5S/c1-23-11-17-27(18-12-23)42(39,40)35(20-25-13-15-26(33)16-14-25)22-31(37)36-21-30(41-29-10-6-5-9-28(29)36)32(38)34-19-24-7-3-2-4-8-24/h2-18,30H,19-22H2,1H3,(H,34,38)/t30-/m1/s1
• InChIKey: IUUNGYDFMCIALU-SSEXGKCCSA-N
• XLogP: 5.06
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125062277) is (2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)Cc2ccc(Br)cc2)cc1.

What is the InChIKey of (2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is IUUNGYDFMCIALU-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H30BrN3O5S/c1-23-11-17-27(18-12-23)42(39,40)35(20-25-13-15-26(33)16-14-25)22-31(37)36-21-30(41-29-10-6-5-9-28(29)36)32(38)34-19-24-7-3-2-4-8-24/h2-18,30H,19-22H2,1H3,(H,34,38)/t30-/m1/s1.

What are the key properties of (2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 648.58 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125062277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).