(2S)-N-benzyl-4-[2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C31H28ClN3O5S — CID 100788311

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

(2S)-N-benzyl-4-[2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100788311) has the molecular formula C31H28ClN3O5S and a molecular weight of 590.10 g/mol. Its IUPAC name is (2S)-N-benzyl-4-[2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-4-[2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100788311
• Molecular Formula: C31H28ClN3O5S
• Molecular Weight: 590.10 g/mol
• Exact Mass: 589.14
• IUPAC Name: (2S)-N-benzyl-4-[2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CN(c1ccc(CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H28ClN3O5S/c1-34(41(38,39)26-17-13-24(32)14-18-26)25-15-11-22(12-16-25)19-30(36)35-21-29(40-28-10-6-5-9-27(28)35)31(37)33-20-23-7-3-2-4-8-23/h2-18,29H,19-21H2,1H3,(H,33,37)/t29-/m0/s1
• InChIKey: CJCQZRMYVROGBO-LJAQVGFWSA-N
• XLogP: 4.82
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.10
LogP ≤ 5	4.82
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-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-N-benzyl-4-[2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100788311) is (2S)-N-benzyl-4-[2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2S)-N-benzyl-4-[2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CN(c1ccc(CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1)S(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is CJCQZRMYVROGBO-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H28ClN3O5S/c1-34(41(38,39)26-17-13-24(32)14-18-26)25-15-11-22(12-16-25)19-30(36)35-21-29(40-28-10-6-5-9-27(28)35)31(37)33-20-23-7-3-2-4-8-23/h2-18,29H,19-21H2,1H3,(H,33,37)/t29-/m0/s1.

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

(2S)-N-benzyl-4-[2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 590.10 g/mol, XLogP of 4.82, 8 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-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100788311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).