OGSDULIWMCHHMY-GYAQHKLFSA-N

C₄₉H₅₂Cl₂F₈N₈O₄S₄ — CID 134438046

About OGSDULIWMCHHMY-GYAQHKLFSA-N

OGSDULIWMCHHMY-GYAQHKLFSA-N (PubChem CID 134438046) has the molecular formula C₄₉H₅₂Cl₂F₈N₈O₄S₄ and a molecular weight of 1168.16 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4R)-2-[[(2E,3E)-5-[(1R,3S,4S)-3-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-4-(dimethylamino)cyclohexyl]-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienyl]-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: OGSDULIWMCHHMY-GYAQHKLFSA-N
• PubChem CID: 134438046
• Molecular Formula: C₄₉H₅₂Cl₂F₈N₈O₄S₄
• Molecular Weight: 1168.16 g/mol
• Exact Mass: 1166.22
• IUPAC Name: 5-chloro-4-[[(1S,2S,4R)-2-[[(2E,3E)-5-[(1R,3S,4S)-3-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-4-(dimethylamino)cyclohexyl]-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienyl]-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: C=C(/C=C(C(=C/C)\CN(C)[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)/C(F)(F)F)[C@@H]1CC[C@H](N(C)C)[C@@H](Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
• InChI: InChI=1S/C49H52Cl2F8N8O4S4/c1-6-28(33(49(57,58)59)18-27(2)29-11-13-42(66(3)4)41(20-29)63-40-25-37(53)45(23-35(40)51)75(70,71)65-47-61-15-17-73-47)26-67(5)43-21-31(30-8-7-9-32(19-30)48(54,55)56)10-12-38(43)62-39-24-36(52)44(22-34(39)50)74(68,69)64-46-60-14-16-72-46/h6-9,14-19,22-25,29,31,38,41-43,62-63H,2,10-13,20-21,26H2,1,3-5H3,(H,60,64)(H,61,65)/b28-6-,33-18+/t29-,31-,38+,41+,42+,43+/m1/s1
• InChIKey: OGSDULIWMCHHMY-GYAQHKLFSA-N
• XLogP: 13.06
• TPSA: 148.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.16
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of OGSDULIWMCHHMY-GYAQHKLFSA-N?

The IUPAC name of OGSDULIWMCHHMY-GYAQHKLFSA-N (CID 134438046) is 5-chloro-4-[[(1S,2S,4R)-2-[[(2E,3E)-5-[(1R,3S,4S)-3-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-4-(dimethylamino)cyclohexyl]-2-ethylidene-3-(trifluoromethyl)hexa-3,5-dienyl]-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for OGSDULIWMCHHMY-GYAQHKLFSA-N?

The canonical SMILES for OGSDULIWMCHHMY-GYAQHKLFSA-N is C=C(/C=C(C(=C/C)\CN(C)[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)/C(F)(F)F)[C@@H]1CC[C@H](N(C)C)[C@@H](Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.

What is the InChIKey of OGSDULIWMCHHMY-GYAQHKLFSA-N?

The InChIKey is OGSDULIWMCHHMY-GYAQHKLFSA-N. The full InChI is InChI=1S/C49H52Cl2F8N8O4S4/c1-6-28(33(49(57,58)59)18-27(2)29-11-13-42(66(3)4)41(20-29)63-40-25-37(53)45(23-35(40)51)75(70,71)65-47-61-15-17-73-47)26-67(5)43-21-31(30-8-7-9-32(19-30)48(54,55)56)10-12-38(43)62-39-24-36(52)44(22-34(39)50)74(68,69)64-46-60-14-16-72-46/h6-9,14-19,22-25,29,31,38,41-43,62-63H,2,10-13,20-21,26H2,1,3-5H3,(H,60,64)(H,61,65)/b28-6-,33-18+/t29-,31-,38+,41+,42+,43+/m1/s1.

What are the key properties of OGSDULIWMCHHMY-GYAQHKLFSA-N?

OGSDULIWMCHHMY-GYAQHKLFSA-N has a molecular weight of 1168.16 g/mol, XLogP of 13.06, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for OGSDULIWMCHHMY-GYAQHKLFSA-N is sourced from PubChem (CID 134438046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134438046 — identifiers, structure, computed properties (public domain)

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