N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C17H22N2O4S — CID 98786403

About N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 98786403) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
• PubChem CID: 98786403
• Molecular Formula: C17H22N2O4S
• Molecular Weight: 350.44 g/mol
• Exact Mass: 350.13
• IUPAC Name: N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
• SMILES: Cn1c(=O)oc2cc(S(=O)(=O)NCC[C@@H]3C[C@H]4CC[C@H]3C4)ccc21
• InChI: InChI=1S/C17H22N2O4S/c1-19-15-5-4-14(10-16(15)23-17(19)20)24(21,22)18-7-6-13-9-11-2-3-12(13)8-11/h4-5,10-13,18H,2-3,6-9H2,1H3/t11-,12-,13+/m0/s1
• InChIKey: XHAONNRYCIFTSN-RWMBFGLXSA-N
• XLogP: 2.24
• TPSA: 81.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.44
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?

The IUPAC name of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 98786403) is N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

What is the SMILES notation for N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?

The canonical SMILES for N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)NCC[C@@H]3C[C@H]4CC[C@H]3C4)ccc21.

What is the InChIKey of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?

The InChIKey is XHAONNRYCIFTSN-RWMBFGLXSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-19-15-5-4-14(10-16(15)23-17(19)20)24(21,22)18-7-6-13-9-11-2-3-12(13)8-11/h4-5,10-13,18H,2-3,6-9H2,1H3/t11-,12-,13+/m0/s1.

What are the key properties of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?

N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 350.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 98786403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).