(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H26N2O7S — CID 125073032

About (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125073032) has the molecular formula C26H26N2O7S and a molecular weight of 510.57 g/mol. Its IUPAC name is (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125073032
• Molecular Formula: C26H26N2O7S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.15
• IUPAC Name: (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@H]3COc4ccccc4O3)Oc3ccc(C)cc32)cc1
• InChI: InChI=1S/C26H26N2O7S/c1-17-7-12-22-21(13-17)28(36(30,31)20-10-8-18(32-2)9-11-20)15-25(35-22)26(29)27-14-19-16-33-23-5-3-4-6-24(23)34-19/h3-13,19,25H,14-16H2,1-2H3,(H,27,29)/t19-,25-/m0/s1
• InChIKey: GULQAUJXZHUMIW-DFBJGRDBSA-N
• XLogP: 2.92
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125073032) is (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@H]3COc4ccccc4O3)Oc3ccc(C)cc32)cc1.

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

The InChIKey is GULQAUJXZHUMIW-DFBJGRDBSA-N. The full InChI is InChI=1S/C26H26N2O7S/c1-17-7-12-22-21(13-17)28(36(30,31)20-10-8-18(32-2)9-11-20)15-25(35-22)26(29)27-14-19-16-33-23-5-3-4-6-24(23)34-19/h3-13,19,25H,14-16H2,1-2H3,(H,27,29)/t19-,25-/m0/s1.

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

(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125073032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).