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

C31H27ClFN3O5S — CID 100792122

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

(2S)-N-benzyl-4-[2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100792122) has the molecular formula C31H27ClFN3O5S and a molecular weight of 608.09 g/mol. Its IUPAC name is (2S)-N-benzyl-4-[2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-4-[2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100792122
• Molecular Formula: C31H27ClFN3O5S
• Molecular Weight: 608.09 g/mol
• Exact Mass: 607.13
• IUPAC Name: (2S)-N-benzyl-4-[2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
• InChI: InChI=1S/C31H27ClFN3O5S/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-/m0/s1
• InChIKey: BCCKTJOWXZWWEU-LJAQVGFWSA-N
• XLogP: 4.78
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.09
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-benzyl-4-[2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100792122) is (2S)-N-benzyl-4-[2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

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

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

The InChIKey is BCCKTJOWXZWWEU-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H27ClFN3O5S/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-/m0/s1.

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

(2S)-N-benzyl-4-[2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 608.09 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-benzyl-4-[2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100792122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).