(2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H20N4O4S2 — CID 100631673

About (2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100631673) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100631673
• Molecular Formula: C24H20N4O4S2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.09
• IUPAC Name: (2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc2c(c1)O[C@H](C(=O)Nc1nnc(-c3ccccc3)s1)CN2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H20N4O4S2/c1-16-12-13-19-20(14-16)32-21(15-28(19)34(30,31)18-10-6-3-7-11-18)22(29)25-24-27-26-23(33-24)17-8-4-2-5-9-17/h2-14,21H,15H2,1H3,(H,25,27,29)/t21-/m0/s1
• InChIKey: HSHFYWUJABXCIT-NRFANRHFSA-N
• XLogP: 4.11
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100631673) is (2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)O[C@H](C(=O)Nc1nnc(-c3ccccc3)s1)CN2S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is HSHFYWUJABXCIT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c1-16-12-13-19-20(14-16)32-21(15-28(19)34(30,31)18-10-6-3-7-11-18)22(29)25-24-27-26-23(33-24)17-8-4-2-5-9-17/h2-14,21H,15H2,1H3,(H,25,27,29)/t21-/m0/s1.

What are the key properties of (2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100631673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).