(2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane

C27H37N3O5S2 — CID 158488836

About (2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane

(2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane (PubChem CID 158488836) has the molecular formula C27H37N3O5S2 and a molecular weight of 547.74 g/mol. Its IUPAC name is (2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane.

Molecular Properties

• Compound Name: (2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane
• PubChem CID: 158488836
• Molecular Formula: C27H37N3O5S2
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.22
• IUPAC Name: (2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane
• SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CC(CCc3ccc4c(n3)CCCC4)C2)C(=O)O)c(C)c1.S
• InChI: InChI=1S/C27H35N3O5S.H2S/c1-17-12-18(2)26(19(3)13-17)36(34,35)29-24(27(32)33)14-25(31)30-15-20(16-30)8-10-22-11-9-21-6-4-5-7-23(21)28-22;/h9,11-13,20,24,29H,4-8,10,14-16H2,1-3H3,(H,32,33);1H2/t24-;/m0./s1
• InChIKey: HILDVMJVVHWARY-JIDHJSLPSA-N
• XLogP: 3.21
• TPSA: 116.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane?

The IUPAC name of (2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane (CID 158488836) is (2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane.

What is the SMILES notation for (2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane?

The canonical SMILES for (2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane is Cc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CC(CCc3ccc4c(n3)CCCC4)C2)C(=O)O)c(C)c1.S.

What is the InChIKey of (2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane?

The InChIKey is HILDVMJVVHWARY-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H35N3O5S.H2S/c1-17-12-18(2)26(19(3)13-17)36(34,35)29-24(27(32)33)14-25(31)30-15-20(16-30)8-10-22-11-9-21-6-4-5-7-23(21)28-22;/h9,11-13,20,24,29H,4-8,10,14-16H2,1-3H3,(H,32,33);1H2/t24-;/m0./s1.

What are the key properties of (2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane?

(2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane has a molecular weight of 547.74 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane is sourced from PubChem (CID 158488836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).