(2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H22N4O4S2 — CID 100652295

About (2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100652295) has the molecular formula C25H22N4O4S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is (2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100652295
• Molecular Formula: C25H22N4O4S2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.11
• IUPAC Name: (2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(-c2nnc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)c4ccccc4O3)s2)cc1
• InChI: InChI=1S/C25H22N4O4S2/c1-16-7-11-18(12-8-16)24-27-28-25(34-24)26-23(30)22-15-29(20-5-3-4-6-21(20)33-22)35(31,32)19-13-9-17(2)10-14-19/h3-14,22H,15H2,1-2H3,(H,26,28,30)/t22-/m0/s1
• InChIKey: LVBUEJMOZALSIC-QFIPXVFZSA-N
• XLogP: 4.42
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100652295) is (2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(-c2nnc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)c4ccccc4O3)s2)cc1.

What is the InChIKey of (2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is LVBUEJMOZALSIC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22N4O4S2/c1-16-7-11-18(12-8-16)24-27-28-25(34-24)26-23(30)22-15-29(20-5-3-4-6-21(20)33-22)35(31,32)19-13-9-17(2)10-14-19/h3-14,22H,15H2,1-2H3,(H,26,28,30)/t22-/m0/s1.

What are the key properties of (2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100652295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).