N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide

C20H27N3O6S — CID 44538820

About N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide

N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide (PubChem CID 44538820) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide
• PubChem CID: 44538820
• Molecular Formula: C20H27N3O6S
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.16
• IUPAC Name: N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide
• SMILES: C[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(S(N)(=O)=O)cc2)C(C)(C)C)[C@@H]2C(=O)CO[C@@H]21
• InChI: InChI=1S/C20H27N3O6S/c1-11-9-23(15-14(24)10-29-16(11)15)19(26)17(20(2,3)4)22-18(25)12-5-7-13(8-6-12)30(21,27)28/h5-8,11,15-17H,9-10H2,1-4H3,(H,22,25)(H2,21,27,28)/t11-,15+,16+,17+/m0/s1
• InChIKey: RMSWZKMKWLSQHN-KSHAWTQOSA-N
• XLogP: 0.29
• TPSA: 135.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide?

The IUPAC name of N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide (CID 44538820) is N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide.

What is the SMILES notation for N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide?

The canonical SMILES for N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide is C[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(S(N)(=O)=O)cc2)C(C)(C)C)[C@@H]2C(=O)CO[C@@H]21.

What is the InChIKey of N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide?

The InChIKey is RMSWZKMKWLSQHN-KSHAWTQOSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-11-9-23(15-14(24)10-29-16(11)15)19(26)17(20(2,3)4)22-18(25)12-5-7-13(8-6-12)30(21,27)28/h5-8,11,15-17H,9-10H2,1-4H3,(H,22,25)(H2,21,27,28)/t11-,15+,16+,17+/m0/s1.

What are the key properties of N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide?

N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide has a molecular weight of 437.52 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide is sourced from PubChem (CID 44538820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).