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

C31H26BrCl2N3O5S — CID 133179960

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

N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133179960) has the molecular formula C31H26BrCl2N3O5S and a molecular weight of 703.44 g/mol. Its IUPAC name is N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133179960
• Molecular Formula: C31H26BrCl2N3O5S
• Molecular Weight: 703.44 g/mol
• Exact Mass: 701.02
• IUPAC Name: N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NCc1ccccc1)C1CN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1
• InChI: InChI=1S/C31H26BrCl2N3O5S/c32-23-11-14-25(15-12-23)43(40,41)36(18-22-10-13-24(33)16-26(22)34)20-30(38)37-19-29(42-28-9-5-4-8-27(28)37)31(39)35-17-21-6-2-1-3-7-21/h1-16,29H,17-20H2,(H,35,39)
• InChIKey: ZHVLPCOBSHXEED-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.44
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133179960) is N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCc1ccccc1)C1CN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1.

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

The InChIKey is ZHVLPCOBSHXEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrCl2N3O5S/c32-23-11-14-25(15-12-23)43(40,41)36(18-22-10-13-24(33)16-26(22)34)20-30(38)37-19-29(42-28-9-5-4-8-27(28)37)31(39)35-17-21-6-2-1-3-7-21/h1-16,29H,17-20H2,(H,35,39).

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

N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 703.44 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133179960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).