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

C31H27BrClN3O5S — CID 133179954

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

N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133179954) has the molecular formula C31H27BrClN3O5S and a molecular weight of 669.00 g/mol. Its IUPAC name is N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133179954
• Molecular Formula: C31H27BrClN3O5S
• Molecular Weight: 669.00 g/mol
• Exact Mass: 667.05
• IUPAC Name: N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NCc1ccccc1)C1CN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1
• InChI: InChI=1S/C31H27BrClN3O5S/c32-24-14-16-25(17-15-24)42(39,40)35(19-23-10-4-5-11-26(23)33)21-30(37)36-20-29(41-28-13-7-6-12-27(28)36)31(38)34-18-22-8-2-1-3-9-22/h1-17,29H,18-21H2,(H,34,38)
• InChIKey: PGJSSEMDLBGWHE-UHFFFAOYSA-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 N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133179954) is N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)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-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCc1ccccc1)C1CN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1.

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

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

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

N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2-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 N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133179954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).