(2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C34H34ClN3O6S — CID 125050587

About (2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125050587) has the molecular formula C34H34ClN3O6S and a molecular weight of 648.18 g/mol. Its IUPAC name is (2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125050587
• Molecular Formula: C34H34ClN3O6S
• Molecular Weight: 648.18 g/mol
• Exact Mass: 647.19
• IUPAC Name: (2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C34H34ClN3O6S/c1-23-13-16-30(43-3)32(19-23)45(41,42)38(26-15-14-24(2)27(35)20-26)22-33(39)37-21-31(44-29-12-8-7-11-28(29)37)34(40)36-18-17-25-9-5-4-6-10-25/h4-16,19-20,31H,17-18,21-22H2,1-3H3,(H,36,40)/t31-/m1/s1
• InChIKey: WCPBVCMGNJRKTM-WJOKGBTCSA-N
• XLogP: 5.31
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.18
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125050587) is (2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)c1ccc(C)c(Cl)c1.

What is the InChIKey of (2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is WCPBVCMGNJRKTM-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H34ClN3O6S/c1-23-13-16-30(43-3)32(19-23)45(41,42)38(26-15-14-24(2)27(35)20-26)22-33(39)37-21-31(44-29-12-8-7-11-28(29)37)34(40)36-18-17-25-9-5-4-6-10-25/h4-16,19-20,31H,17-18,21-22H2,1-3H3,(H,36,40)/t31-/m1/s1.

What are the key properties of (2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 648.18 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125050587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).