N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

C29H45N3O6S — CID 140555435

About N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (PubChem CID 140555435) has the molecular formula C29H45N3O6S and a molecular weight of 563.76 g/mol. Its IUPAC name is N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
• PubChem CID: 140555435
• Molecular Formula: C29H45N3O6S
• Molecular Weight: 563.76 g/mol
• Exact Mass: 563.30
• IUPAC Name: N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
• SMILES: CC(C)(C)c1c(CCCCOCCCCCCNC[C@@H](O)c2ccc(O)c(NC=O)c2)cccc1S(N)(=O)=O
• InChI: InChI=1S/C29H45N3O6S/c1-29(2,3)28-22(12-10-13-27(28)39(30,36)37)11-6-9-18-38-17-8-5-4-7-16-31-20-26(35)23-14-15-25(34)24(19-23)32-21-33/h10,12-15,19,21,26,31,34-35H,4-9,11,16-18,20H2,1-3H3,(H,32,33)(H2,30,36,37)/t26-/m1/s1
• InChIKey: VYBCYYKVSKCIIQ-AREMUKBSSA-N
• XLogP: 4.13
• TPSA: 150.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.76
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The IUPAC name of N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (CID 140555435) is N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

What is the SMILES notation for N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The canonical SMILES for N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is CC(C)(C)c1c(CCCCOCCCCCCNC[C@@H](O)c2ccc(O)c(NC=O)c2)cccc1S(N)(=O)=O.

What is the InChIKey of N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The InChIKey is VYBCYYKVSKCIIQ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H45N3O6S/c1-29(2,3)28-22(12-10-13-27(28)39(30,36)37)11-6-9-18-38-17-8-5-4-7-16-31-20-26(35)23-14-15-25(34)24(19-23)32-21-33/h10,12-15,19,21,26,31,34-35H,4-9,11,16-18,20H2,1-3H3,(H,32,33)(H2,30,36,37)/t26-/m1/s1.

What are the key properties of N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide has a molecular weight of 563.76 g/mol, XLogP of 4.13, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is sourced from PubChem (CID 140555435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).