(2S)-N-benzyl-4-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C34H34ClN3O5S — CID 100795308

About (2S)-N-benzyl-4-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-benzyl-4-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100795308) has the molecular formula C34H34ClN3O5S and a molecular weight of 632.18 g/mol. Its IUPAC name is (2S)-N-benzyl-4-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-4-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100795308
• Molecular Formula: C34H34ClN3O5S
• Molecular Weight: 632.18 g/mol
• Exact Mass: 631.19
• IUPAC Name: (2S)-N-benzyl-4-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)Cc2ccc(Cl)cc2)c(C)c1
• InChI: InChI=1S/C34H34ClN3O5S/c1-23-17-24(2)33(25(3)18-23)44(41,42)37(20-27-13-15-28(35)16-14-27)22-32(39)38-21-31(43-30-12-8-7-11-29(30)38)34(40)36-19-26-9-5-4-6-10-26/h4-18,31H,19-22H2,1-3H3,(H,36,40)/t31-/m0/s1
• InChIKey: IILPGEGXKUXJGC-HKBQPEDESA-N
• XLogP: 5.57
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.18
LogP ≤ 5	5.57
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)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-N-benzyl-4-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100795308) is (2S)-N-benzyl-4-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-N-benzyl-4-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-N-benzyl-4-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)Cc2ccc(Cl)cc2)c(C)c1.

What is the InChIKey of (2S)-N-benzyl-4-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is IILPGEGXKUXJGC-HKBQPEDESA-N. The full InChI is InChI=1S/C34H34ClN3O5S/c1-23-17-24(2)33(25(3)18-23)44(41,42)37(20-27-13-15-28(35)16-14-27)22-32(39)38-21-31(43-30-12-8-7-11-29(30)38)34(40)36-19-26-9-5-4-6-10-26/h4-18,31H,19-22H2,1-3H3,(H,36,40)/t31-/m0/s1.

What are the key properties of (2S)-N-benzyl-4-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-N-benzyl-4-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 632.18 g/mol, XLogP of 5.57, 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)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100795308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).