N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane

C21H29ClF2N2O3S4 — CID 158722023

About N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane

N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane (PubChem CID 158722023) has the molecular formula C21H29ClF2N2O3S4 and a molecular weight of 559.19 g/mol. Its IUPAC name is N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane.

Molecular Properties

• Compound Name: N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane
• PubChem CID: 158722023
• Molecular Formula: C21H29ClF2N2O3S4
• Molecular Weight: 559.19 g/mol
• Exact Mass: 558.07
• IUPAC Name: N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane
• SMILES: CC(C)c1cc(Cl)c(F)c(C2CC2)c1CC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F.S.S
• InChI: InChI=1S/C21H25ClF2N2O3S2.2H2S/c1-10(2)12-7-14(22)19(24)18(11-5-6-11)13(12)8-17(27)26-31(25,29)20-15(23)9-16(30-20)21(3,4)28;;/h7,9-11,28H,5-6,8H2,1-4H3,(H2,25,26,27,29);2*1H2
• InChIKey: IKANNTJOMCDHSP-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 92.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.19
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane?

The IUPAC name of N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane (CID 158722023) is N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane.

What is the SMILES notation for N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane?

The canonical SMILES for N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane is CC(C)c1cc(Cl)c(F)c(C2CC2)c1CC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F.S.S.

What is the InChIKey of N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane?

The InChIKey is IKANNTJOMCDHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N2O3S2.2H2S/c1-10(2)12-7-14(22)19(24)18(11-5-6-11)13(12)8-17(27)26-31(25,29)20-15(23)9-16(30-20)21(3,4)28;;/h7,9-11,28H,5-6,8H2,1-4H3,(H2,25,26,27,29);2*1H2.

What are the key properties of N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane?

N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane has a molecular weight of 559.19 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane is sourced from PubChem (CID 158722023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).