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

C25H39ClN4O4S5 — CID 160645037

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

N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-pyrazol-1-ylbenzamide;sulfane (PubChem CID 160645037) has the molecular formula C25H39ClN4O4S5 and a molecular weight of 655.40 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-(4-methylcyclohexyl)-2-oxoethyl]-3-pyrazol-1-ylbenzamide;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-(4-methylcyclohexyl)-2-oxoethyl]-3-pyrazol-1-ylbenzamide;sulfane
• PubChem CID: 160645037
• Molecular Formula: C25H39ClN4O4S5
• Molecular Weight: 655.40 g/mol
• Exact Mass: 654.13
• IUPAC Name: N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-pyrazol-1-ylbenzamide;sulfane
• SMILES: CC1CCC([C@H](NC(=O)c2cccc(-n3cccn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1.S.S.S.S.S
• InChI: InChI=1S/C25H29ClN4O4.5H2S/c1-15-6-8-16(9-7-15)21(25(33)29-13-19(26)23-22(29)20(31)14-34-23)28-24(32)17-4-2-5-18(12-17)30-11-3-10-27-30;;;;;/h2-5,10-12,15-16,19,21-23H,6-9,13-14H2,1H3,(H,28,32);5*1H2/t15?,16?,19-,21-,22+,23+;;;;;/m0...../s1
• InChIKey: RJRHPJXNEBIQQK-KJAPMSDYSA-N
• XLogP: 3.15
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.40
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-methylcyclohexyl)-2-oxoethyl]-3-pyrazol-1-ylbenzamide;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-(4-methylcyclohexyl)-2-oxoethyl]-3-pyrazol-1-ylbenzamide;sulfane (CID 160645037) is N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-pyrazol-1-ylbenzamide;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-(4-methylcyclohexyl)-2-oxoethyl]-3-pyrazol-1-ylbenzamide;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-(4-methylcyclohexyl)-2-oxoethyl]-3-pyrazol-1-ylbenzamide;sulfane is CC1CCC([C@H](NC(=O)c2cccc(-n3cccn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1.S.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-(4-methylcyclohexyl)-2-oxoethyl]-3-pyrazol-1-ylbenzamide;sulfane?

The InChIKey is RJRHPJXNEBIQQK-KJAPMSDYSA-N. The full InChI is InChI=1S/C25H29ClN4O4.5H2S/c1-15-6-8-16(9-7-15)21(25(33)29-13-19(26)23-22(29)20(31)14-34-23)28-24(32)17-4-2-5-18(12-17)30-11-3-10-27-30;;;;;/h2-5,10-12,15-16,19,21-23H,6-9,13-14H2,1H3,(H,28,32);5*1H2/t15?,16?,19-,21-,22+,23+;;;;;/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-(4-methylcyclohexyl)-2-oxoethyl]-3-pyrazol-1-ylbenzamide;sulfane?

N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-pyrazol-1-ylbenzamide;sulfane has a molecular weight of 655.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-methylcyclohexyl)-2-oxoethyl]-3-pyrazol-1-ylbenzamide;sulfane is sourced from PubChem (CID 160645037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).