(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H25ClN2O5S — CID 125064737

About (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125064737) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125064737
• Molecular Formula: C25H25ClN2O5S
• Molecular Weight: 501.00 g/mol
• Exact Mass: 500.12
• IUPAC Name: (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@@H](C)c3ccccc3)Oc3ccc(Cl)cc32)cc1
• InChI: InChI=1S/C25H25ClN2O5S/c1-17(18-6-4-3-5-7-18)15-27-25(29)24-16-28(22-14-19(26)8-13-23(22)33-24)34(30,31)21-11-9-20(32-2)10-12-21/h3-14,17,24H,15-16H2,1-2H3,(H,27,29)/t17-,24-/m1/s1
• InChIKey: DWRNBJQLTCHFQX-MZNJEOGPSA-N
• XLogP: 4.22
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.00
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125064737) is (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@@H](C)c3ccccc3)Oc3ccc(Cl)cc32)cc1.

What is the InChIKey of (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is DWRNBJQLTCHFQX-MZNJEOGPSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-17(18-6-4-3-5-7-18)15-27-25(29)24-16-28(22-14-19(26)8-13-23(22)33-24)34(30,31)21-11-9-20(32-2)10-12-21/h3-14,17,24H,15-16H2,1-2H3,(H,27,29)/t17-,24-/m1/s1.

What are the key properties of (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 501.00 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125064737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).