(2R)-N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C31H27BrClN3O5S — CID 125061911

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

(2R)-N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125061911) has the molecular formula C31H27BrClN3O5S and a molecular weight of 669.00 g/mol. Its IUPAC name is (2R)-N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125061911
• Molecular Formula: C31H27BrClN3O5S
• Molecular Weight: 669.00 g/mol
• Exact Mass: 667.05
• IUPAC Name: (2R)-N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NCc1ccccc1)[C@H]1CN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1
• InChI: InChI=1S/C31H27BrClN3O5S/c32-24-12-16-26(17-13-24)42(39,40)35(19-23-10-14-25(33)15-11-23)21-30(37)36-20-29(41-28-9-5-4-8-27(28)36)31(38)34-18-22-6-2-1-3-7-22/h1-17,29H,18-21H2,(H,34,38)/t29-/m1/s1
• InChIKey: CAFUIGCUOSTPRG-GDLZYMKVSA-N
• XLogP: 5.40
• 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	669.00
LogP ≤ 5	5.40
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)sulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125061911) is (2R)-N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCc1ccccc1)[C@H]1CN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1.

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

The InChIKey is CAFUIGCUOSTPRG-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H27BrClN3O5S/c32-24-12-16-26(17-13-24)42(39,40)35(19-23-10-14-25(33)15-11-23)21-30(37)36-20-29(41-28-9-5-4-8-27(28)36)31(38)34-18-22-6-2-1-3-7-22/h1-17,29H,18-21H2,(H,34,38)/t29-/m1/s1.

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

(2R)-N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 669.00 g/mol, XLogP of 5.40, 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)sulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125061911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).