4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

C23H29Cl2F3N4O4S2 — CID 118186045

About 4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (PubChem CID 118186045) has the molecular formula C23H29Cl2F3N4O4S2 and a molecular weight of 617.54 g/mol. Its IUPAC name is 4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 118186045
• Molecular Formula: C23H29Cl2F3N4O4S2
• Molecular Weight: 617.54 g/mol
• Exact Mass: 616.10
• IUPAC Name: 4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
• SMILES: C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2NC2CCCCC2)c(Cl)c1Cl)C(F)(F)F
• InChI: InChI=1S/C23H29Cl2F3N4O4S2/c1-12(23(26,27)28)32-38(35,36)15-10-9-14(16(24)17(15)25)18-19(30-13-7-5-4-6-8-13)31-21(37-18)20(33)29-11-22(2,3)34/h9-10,12-13,30,32,34H,4-8,11H2,1-3H3,(H,29,33)/t12-/m0/s1
• InChIKey: AZXOXVARNNFBFA-LBPRGKRZSA-N
• XLogP: 5.59
• TPSA: 120.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The IUPAC name of 4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (CID 118186045) is 4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for 4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2NC2CCCCC2)c(Cl)c1Cl)C(F)(F)F.

What is the InChIKey of 4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The InChIKey is AZXOXVARNNFBFA-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H29Cl2F3N4O4S2/c1-12(23(26,27)28)32-38(35,36)15-10-9-14(16(24)17(15)25)18-19(30-13-7-5-4-6-8-13)31-21(37-18)20(33)29-11-22(2,3)34/h9-10,12-13,30,32,34H,4-8,11H2,1-3H3,(H,29,33)/t12-/m0/s1.

What are the key properties of 4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide has a molecular weight of 617.54 g/mol, XLogP of 5.59, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118186045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).