3-methyl-2-oxo-N-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-1,3-benzoxazole-6-sulfonamide

C22H22N2O4S2 — CID 39983016

About 3-methyl-2-oxo-N-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-1,3-benzoxazole-6-sulfonamide

3-methyl-2-oxo-N-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-1,3-benzoxazole-6-sulfonamide (PubChem CID 39983016) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-methyl-2-oxo-N-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-1,3-benzoxazole-6-sulfonamide
• PubChem CID: 39983016
• Molecular Formula: C22H22N2O4S2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.10
• IUPAC Name: 3-methyl-2-oxo-N-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-1,3-benzoxazole-6-sulfonamide
• SMILES: CC(C)c1ccc([C@@H](NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c2cccs2)cc1
• InChI: InChI=1S/C22H22N2O4S2/c1-14(2)15-6-8-16(9-7-15)21(20-5-4-12-29-20)23-30(26,27)17-10-11-18-19(13-17)28-22(25)24(18)3/h4-14,21,23H,1-3H3/t21-/m1/s1
• InChIKey: XOTHPFWISMFWOH-OAQYLSRUSA-N
• XLogP: 4.38
• TPSA: 81.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-1,3-benzoxazole-6-sulfonamide?

The IUPAC name of 3-methyl-2-oxo-N-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-1,3-benzoxazole-6-sulfonamide (CID 39983016) is 3-methyl-2-oxo-N-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-1,3-benzoxazole-6-sulfonamide.

What is the SMILES notation for 3-methyl-2-oxo-N-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-1,3-benzoxazole-6-sulfonamide?

The canonical SMILES for 3-methyl-2-oxo-N-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-1,3-benzoxazole-6-sulfonamide is CC(C)c1ccc([C@@H](NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c2cccs2)cc1.

What is the InChIKey of 3-methyl-2-oxo-N-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-1,3-benzoxazole-6-sulfonamide?

The InChIKey is XOTHPFWISMFWOH-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-14(2)15-6-8-16(9-7-15)21(20-5-4-12-29-20)23-30(26,27)17-10-11-18-19(13-17)28-22(25)24(18)3/h4-14,21,23H,1-3H3/t21-/m1/s1.

What are the key properties of 3-methyl-2-oxo-N-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-1,3-benzoxazole-6-sulfonamide?

3-methyl-2-oxo-N-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-1,3-benzoxazole-6-sulfonamide has a molecular weight of 442.56 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-oxo-N-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 39983016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).