5-chloro-4-[[(1S,2S,4S)-4-[3-[2-[[[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-3-bicyclo[4.1.0]heptanyl]-methylamino]methyl]cyclopropyl]phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C45H51Cl2F2N9O4S3 — CID 134438362

About 5-chloro-4-[[(1S,2S,4S)-4-[3-[2-[[[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-3-bicyclo[4.1.0]heptanyl]-methylamino]methyl]cyclopropyl]phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(1S,2S,4S)-4-[3-[2-[[[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-3-bicyclo[4.1.0]heptanyl]-methylamino]methyl]cyclopropyl]phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134438362) has the molecular formula C45H51Cl2F2N9O4S3 and a molecular weight of 987.06 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-4-[3-[2-[[[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-3-bicyclo[4.1.0]heptanyl]-methylamino]methyl]cyclopropyl]phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[[(1S,2S,4S)-4-[3-[2-[[[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-3-bicyclo[4.1.0]heptanyl]-methylamino]methyl]cyclopropyl]phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 134438362
• Molecular Formula: C45H51Cl2F2N9O4S3
• Molecular Weight: 987.06 g/mol
• Exact Mass: 985.26
• IUPAC Name: 5-chloro-4-[[(1S,2S,4S)-4-[3-[2-[[[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-3-bicyclo[4.1.0]heptanyl]-methylamino]methyl]cyclopropyl]phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: CN(C)[C@H]1C[C@@H](c2cccc(C3CC3CN(C)[C@H]3C[C@@H]4CC4C[C@@H]3Nc3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
• InChI: InChI=1S/C45H51Cl2F2N9O4S3/c1-57(2)40-17-26(7-8-36(40)53-37-21-34(48)42(19-32(37)46)64(59,60)55-44-9-10-50-24-52-44)25-5-4-6-27(13-25)31-15-30(31)23-58(3)41-18-29-14-28(29)16-39(41)54-38-22-35(49)43(20-33(38)47)65(61,62)56-45-51-11-12-63-45/h4-6,9-13,19-22,24,26,28-31,36,39-41,53-54H,7-8,14-18,23H2,1-3H3,(H,51,56)(H,50,52,55)/t26-,28?,29-,30?,31?,36-,39-,40-,41-/m0/s1
• InChIKey: TXYQHWNLUCSZOX-JBOSMJQPSA-N
• XLogP: 9.11
• TPSA: 161.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.06
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,4S)-4-[3-[2-[[[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-3-bicyclo[4.1.0]heptanyl]-methylamino]methyl]cyclopropyl]phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-4-[3-[2-[[[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-3-bicyclo[4.1.0]heptanyl]-methylamino]methyl]cyclopropyl]phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134438362) is 5-chloro-4-[[(1S,2S,4S)-4-[3-[2-[[[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-3-bicyclo[4.1.0]heptanyl]-methylamino]methyl]cyclopropyl]phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-4-[3-[2-[[[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-3-bicyclo[4.1.0]heptanyl]-methylamino]methyl]cyclopropyl]phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-4-[3-[2-[[[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-3-bicyclo[4.1.0]heptanyl]-methylamino]methyl]cyclopropyl]phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(C3CC3CN(C)[C@H]3C[C@@H]4CC4C[C@@H]3Nc3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.

What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-4-[3-[2-[[[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-3-bicyclo[4.1.0]heptanyl]-methylamino]methyl]cyclopropyl]phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is TXYQHWNLUCSZOX-JBOSMJQPSA-N. The full InChI is InChI=1S/C45H51Cl2F2N9O4S3/c1-57(2)40-17-26(7-8-36(40)53-37-21-34(48)42(19-32(37)46)64(59,60)55-44-9-10-50-24-52-44)25-5-4-6-27(13-25)31-15-30(31)23-58(3)41-18-29-14-28(29)16-39(41)54-38-22-35(49)43(20-33(38)47)65(61,62)56-45-51-11-12-63-45/h4-6,9-13,19-22,24,26,28-31,36,39-41,53-54H,7-8,14-18,23H2,1-3H3,(H,51,56)(H,50,52,55)/t26-,28?,29-,30?,31?,36-,39-,40-,41-/m0/s1.

What are the key properties of 5-chloro-4-[[(1S,2S,4S)-4-[3-[2-[[[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-3-bicyclo[4.1.0]heptanyl]-methylamino]methyl]cyclopropyl]phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

5-chloro-4-[[(1S,2S,4S)-4-[3-[2-[[[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-3-bicyclo[4.1.0]heptanyl]-methylamino]methyl]cyclopropyl]phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 987.06 g/mol, XLogP of 9.11, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[(1S,2S,4S)-4-[3-[2-[[[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-3-bicyclo[4.1.0]heptanyl]-methylamino]methyl]cyclopropyl]phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134438362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).