4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one

C24H29F6N7O4S2 — CID 123243163

About 4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one

4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one (PubChem CID 123243163) has the molecular formula C24H29F6N7O4S2 and a molecular weight of 657.66 g/mol. Its IUPAC name is 4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one
• PubChem CID: 123243163
• Molecular Formula: C24H29F6N7O4S2
• Molecular Weight: 657.66 g/mol
• Exact Mass: 657.16
• IUPAC Name: 4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one
• SMILES: CC1(C)C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2cc(N)ccc2S)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
• InChI: InChI=1S/C24H29F6N7O4S2/c1-21(2)19(38)32-5-6-35(21)12-16-13-36(43(40,41)18-9-15(31)3-4-17(18)42)7-8-37(16)20-33-10-14(11-34-20)22(39,23(25,26)27)24(28,29)30/h3-4,9-11,16,39,42H,5-8,12-13,31H2,1-2H3,(H,32,38)/t16-/m0/s1
• InChIKey: NWJBCOQNMRGMTL-INIZCTEOSA-N
• XLogP: 1.75
• TPSA: 144.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.66
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one?

The IUPAC name of 4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one (CID 123243163) is 4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one.

What is the SMILES notation for 4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one?

The canonical SMILES for 4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2cc(N)ccc2S)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.

What is the InChIKey of 4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one?

The InChIKey is NWJBCOQNMRGMTL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29F6N7O4S2/c1-21(2)19(38)32-5-6-35(21)12-16-13-36(43(40,41)18-9-15(31)3-4-17(18)42)7-8-37(16)20-33-10-14(11-34-20)22(39,23(25,26)27)24(28,29)30/h3-4,9-11,16,39,42H,5-8,12-13,31H2,1-2H3,(H,32,38)/t16-/m0/s1.

What are the key properties of 4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one?

4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 657.66 g/mol, XLogP of 1.75, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 123243163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).