N-propan-2-yl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide

C28H33F3N4O5S3 — CID 87058272

About N-propan-2-yl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide

N-propan-2-yl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide (PubChem CID 87058272) has the molecular formula C28H33F3N4O5S3 and a molecular weight of 658.79 g/mol. Its IUPAC name is N-propan-2-yl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-propan-2-yl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide
• PubChem CID: 87058272
• Molecular Formula: C28H33F3N4O5S3
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.16
• IUPAC Name: N-propan-2-yl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide
• SMILES: CC(C)N(C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C28H33F3N4O5S3/c1-20(2)35(42(37,38)24-7-6-14-32-17-24)19-23-18-33(43(39,40)26-9-5-4-8-25(26)41)15-16-34(23)22-12-10-21(11-13-22)27(3,36)28(29,30)31/h4-7,9-14,17,20,23,36H,8,15-16,18-19H2,1-3H3/t23-,27?/m1/s1
• InChIKey: GAVQFXKYPMZKLT-BRIWLPCBSA-N
• XLogP: 3.98
• TPSA: 111.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide?

The IUPAC name of N-propan-2-yl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide (CID 87058272) is N-propan-2-yl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide.

What is the SMILES notation for N-propan-2-yl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide?

The canonical SMILES for N-propan-2-yl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide is CC(C)N(C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cccnc1.

What is the InChIKey of N-propan-2-yl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide?

The InChIKey is GAVQFXKYPMZKLT-BRIWLPCBSA-N. The full InChI is InChI=1S/C28H33F3N4O5S3/c1-20(2)35(42(37,38)24-7-6-14-32-17-24)19-23-18-33(43(39,40)26-9-5-4-8-25(26)41)15-16-34(23)22-12-10-21(11-13-22)27(3,36)28(29,30)31/h4-7,9-14,17,20,23,36H,8,15-16,18-19H2,1-3H3/t23-,27?/m1/s1.

What are the key properties of N-propan-2-yl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide?

N-propan-2-yl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide has a molecular weight of 658.79 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-propan-2-yl-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 87058272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).