N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]pyridine-3-carboxamide;sulfane

C20H32ClN3O4S4 — CID 158749567

About N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]pyridine-3-carboxamide;sulfane

N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]pyridine-3-carboxamide;sulfane (PubChem CID 158749567) has the molecular formula C20H32ClN3O4S4 and a molecular weight of 542.21 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]pyridine-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]pyridine-3-carboxamide;sulfane
• PubChem CID: 158749567
• Molecular Formula: C20H32ClN3O4S4
• Molecular Weight: 542.21 g/mol
• Exact Mass: 541.10
• IUPAC Name: N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]pyridine-3-carboxamide;sulfane
• SMILES: O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccnc1.S.S.S.S
• InChI: InChI=1S/C20H24ClN3O4.4H2S/c21-14-10-24(17-15(25)11-28-18(14)17)20(27)16(12-5-2-1-3-6-12)23-19(26)13-7-4-8-22-9-13;;;;/h4,7-9,12,14,16-18H,1-3,5-6,10-11H2,(H,23,26);4*1H2/t14-,16-,17+,18+;;;;/m0..../s1
• InChIKey: INHNJKBAIIKNNL-KNKDAUBNSA-N
• XLogP: 2.00
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.21
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]pyridine-3-carboxamide;sulfane?

The IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]pyridine-3-carboxamide;sulfane (CID 158749567) is N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]pyridine-3-carboxamide;sulfane.

What is the SMILES notation for N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]pyridine-3-carboxamide;sulfane?

The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]pyridine-3-carboxamide;sulfane is O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccnc1.S.S.S.S.

What is the InChIKey of N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]pyridine-3-carboxamide;sulfane?

The InChIKey is INHNJKBAIIKNNL-KNKDAUBNSA-N. The full InChI is InChI=1S/C20H24ClN3O4.4H2S/c21-14-10-24(17-15(25)11-28-18(14)17)20(27)16(12-5-2-1-3-6-12)23-19(26)13-7-4-8-22-9-13;;;;/h4,7-9,12,14,16-18H,1-3,5-6,10-11H2,(H,23,26);4*1H2/t14-,16-,17+,18+;;;;/m0..../s1.

What are the key properties of N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]pyridine-3-carboxamide;sulfane?

N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]pyridine-3-carboxamide;sulfane has a molecular weight of 542.21 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]pyridine-3-carboxamide;sulfane is sourced from PubChem (CID 158749567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).