5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide

C27H39N3O6S3 — CID 118185771

About 5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide

5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide (PubChem CID 118185771) has the molecular formula C27H39N3O6S3 and a molecular weight of 597.83 g/mol. Its IUPAC name is 5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 118185771
• Molecular Formula: C27H39N3O6S3
• Molecular Weight: 597.83 g/mol
• Exact Mass: 597.20
• IUPAC Name: 5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide
• SMILES: CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CS(=O)(=O)C3)nc2CC2CCCCC2)cc1C(C)(C)O
• InChI: InChI=1S/C27H39N3O6S3/c1-26(2,3)30-39(35,36)22-12-11-18(14-20(22)27(4,5)32)23-21(13-17-9-7-6-8-10-17)29-25(37-23)24(31)28-19-15-38(33,34)16-19/h11-12,14,17,19,30,32H,6-10,13,15-16H2,1-5H3,(H,28,31)
• InChIKey: AXGDREKTDUYKAR-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 142.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.83
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide (CID 118185771) is 5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CS(=O)(=O)C3)nc2CC2CCCCC2)cc1C(C)(C)O.

What is the InChIKey of 5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide?

The InChIKey is AXGDREKTDUYKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6S3/c1-26(2,3)30-39(35,36)22-12-11-18(14-20(22)27(4,5)32)23-21(13-17-9-7-6-8-10-17)29-25(37-23)24(31)28-19-15-38(33,34)16-19/h11-12,14,17,19,30,32H,6-10,13,15-16H2,1-5H3,(H,28,31).

What are the key properties of 5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide?

5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 597.83 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118185771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).