3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

C29H37N5O5S — CID 118544987

About 3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 118544987) has the molecular formula C29H37N5O5S and a molecular weight of 567.71 g/mol. Its IUPAC name is 3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
• PubChem CID: 118544987
• Molecular Formula: C29H37N5O5S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.25
• IUPAC Name: 3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
• SMILES: CC(C)(C)NS(=O)(=O)c1ccc(-n2nc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
• InChI: InChI=1S/C29H37N5O5S/c1-29(2,3)33-40(38,39)24-14-13-23(21-11-7-8-12-22(21)24)34-25(15-18-9-5-4-6-10-18)31-26(32-34)27(35)30-20-16-19(17-20)28(36)37/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,30,35)(H,36,37)
• InChIKey: FTSGVCFHFKQMSW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 143.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 118544987) is 3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is CC(C)(C)NS(=O)(=O)c1ccc(-n2nc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12.

What is the InChIKey of 3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?

The InChIKey is FTSGVCFHFKQMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5S/c1-29(2,3)33-40(38,39)24-14-13-23(21-11-7-8-12-22(21)24)34-25(15-18-9-5-4-6-10-18)31-26(32-34)27(35)30-20-16-19(17-20)28(36)37/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,30,35)(H,36,37).

What are the key properties of 3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?

3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 567.71 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118544987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).