N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane

C22H31FN4O4S3 — CID 159044131

About N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane

N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane (PubChem CID 159044131) has the molecular formula C22H31FN4O4S3 and a molecular weight of 530.71 g/mol. Its IUPAC name is N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane.

Molecular Properties

• Compound Name: N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane
• PubChem CID: 159044131
• Molecular Formula: C22H31FN4O4S3
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.15
• IUPAC Name: N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane
• SMILES: S.[H]N=[S@](=O)(CC(=O)Nc1c(C(C)C)cc(C#N)c(F)c1C(C)C)c1sc(C(C)(C)O)nc1CO
• InChI: InChI=1S/C22H29FN4O4S2.H2S/c1-11(2)14-7-13(8-24)18(23)17(12(3)4)19(14)27-16(29)10-33(25,31)20-15(9-28)26-21(32-20)22(5,6)30;/h7,11-12,25,28,30H,9-10H2,1-6H3,(H,27,29);1H2/t33-;/m0./s1
• InChIKey: JWLBWFBQTMRUEM-WAQYZQTGSA-N
• XLogP: 4.28
• TPSA: 147.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane?

The IUPAC name of N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane (CID 159044131) is N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane.

What is the SMILES notation for N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane?

The canonical SMILES for N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane is S.[H]N=[S@](=O)(CC(=O)Nc1c(C(C)C)cc(C#N)c(F)c1C(C)C)c1sc(C(C)(C)O)nc1CO.

What is the InChIKey of N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane?

The InChIKey is JWLBWFBQTMRUEM-WAQYZQTGSA-N. The full InChI is InChI=1S/C22H29FN4O4S2.H2S/c1-11(2)14-7-13(8-24)18(23)17(12(3)4)19(14)27-16(29)10-33(25,31)20-15(9-28)26-21(32-20)22(5,6)30;/h7,11-12,25,28,30H,9-10H2,1-6H3,(H,27,29);1H2/t33-;/m0./s1.

What are the key properties of N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane?

N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane has a molecular weight of 530.71 g/mol, XLogP of 4.28, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane is sourced from PubChem (CID 159044131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).