5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide

C26H25ClF2N2O6S2 — CID 158650668

About 5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide

5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide (PubChem CID 158650668) has the molecular formula C26H25ClF2N2O6S2 and a molecular weight of 599.08 g/mol. Its IUPAC name is 5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide.

Molecular Properties

• Compound Name: 5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide
• PubChem CID: 158650668
• Molecular Formula: C26H25ClF2N2O6S2
• Molecular Weight: 599.08 g/mol
• Exact Mass: 598.08
• IUPAC Name: 5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)CCS(N)(=O)=O)Oc3ccc(-c4cc(F)cc(F)c4Cl)cc32)c1
• InChI: InChI=1S/C26H25ClF2N2O6S2/c1-16-3-2-4-21(11-16)39(35,36)31-15-20(7-6-19(32)9-10-38(30,33)34)37-25-8-5-17(12-24(25)31)22-13-18(28)14-23(29)26(22)27/h2-5,8,11-14,20H,6-7,9-10,15H2,1H3,(H2,30,33,34)/t20-/m0/s1
• InChIKey: IBMYSRYTWKDDPF-FQEVSTJZSA-N
• XLogP: 4.58
• TPSA: 123.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.08
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide?

The IUPAC name of 5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide (CID 158650668) is 5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide.

What is the SMILES notation for 5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide?

The canonical SMILES for 5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide is Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)CCS(N)(=O)=O)Oc3ccc(-c4cc(F)cc(F)c4Cl)cc32)c1.

What is the InChIKey of 5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide?

The InChIKey is IBMYSRYTWKDDPF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25ClF2N2O6S2/c1-16-3-2-4-21(11-16)39(35,36)31-15-20(7-6-19(32)9-10-38(30,33)34)37-25-8-5-17(12-24(25)31)22-13-18(28)14-23(29)26(22)27/h2-5,8,11-14,20H,6-7,9-10,15H2,1H3,(H2,30,33,34)/t20-/m0/s1.

What are the key properties of 5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide?

5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide has a molecular weight of 599.08 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide is sourced from PubChem (CID 158650668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).