3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide

C28H35FN4O4S — CID 130470358

About 3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide

3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide (PubChem CID 130470358) has the molecular formula C28H35FN4O4S and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide
• PubChem CID: 130470358
• Molecular Formula: C28H35FN4O4S
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.24
• IUPAC Name: 3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide
• SMILES: Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)C1CC(NS(=O)(=O)N2CC2)C1)c1cccc(F)c1
• InChI: InChI=1S/C28H35FN4O4S/c1-19-8-5-6-13-25(19)26(27(34)30-22-10-3-2-4-11-22)33(24-12-7-9-21(29)18-24)28(35)20-16-23(17-20)31-38(36,37)32-14-15-32/h5-9,12-13,18,20,22-23,26,31H,2-4,10-11,14-17H2,1H3,(H,30,34)/t20?,23?,26-/m1/s1
• InChIKey: CYAPSLVJBSDELM-UEFMTQSISA-N
• XLogP: 3.59
• TPSA: 98.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide?

The IUPAC name of 3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide (CID 130470358) is 3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide.

What is the SMILES notation for 3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide?

The canonical SMILES for 3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide is Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)C1CC(NS(=O)(=O)N2CC2)C1)c1cccc(F)c1.

What is the InChIKey of 3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide?

The InChIKey is CYAPSLVJBSDELM-UEFMTQSISA-N. The full InChI is InChI=1S/C28H35FN4O4S/c1-19-8-5-6-13-25(19)26(27(34)30-22-10-3-2-4-11-22)33(24-12-7-9-21(29)18-24)28(35)20-16-23(17-20)31-38(36,37)32-14-15-32/h5-9,12-13,18,20,22-23,26,31H,2-4,10-11,14-17H2,1H3,(H,30,34)/t20?,23?,26-/m1/s1.

What are the key properties of 3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide?

3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 130470358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).