[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate

C24H28N3O5S- — CID 174419009

IUPAC[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate
SMILESCC(C)NC(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(CS(=O)[O-])c1
InChIInChI=1S/C24H29N3O5S/c1-16(2)25-23(28)17-7-8-21(19(13-17)15-33(30)31)26-11-9-20(10-12-26)27-22-6-4-3-5-18(22)14-32-24(27)29/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,25,28)(H,30,31)/p-1
InChIKeyFERDNWYLTOKCHT-UHFFFAOYSA-M
MW470.57 g/mol
LogP3.33
Rot. Bonds6

About [2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate

[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate (PubChem CID 174419009) has the molecular formula C24H28N3O5S- and a molecular weight of 470.57 g/mol. Its IUPAC name is [2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate
PubChem CID174419009
Molecular FormulaC24H28N3O5S-
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC Name[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate
SMILESCC(C)NC(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(CS(=O)[O-])c1
InChIInChI=1S/C24H29N3O5S/c1-16(2)25-23(28)17-7-8-21(19(13-17)15-33(30)31)26-11-9-20(10-12-26)27-22-6-4-3-5-18(22)14-32-24(27)29/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,25,28)(H,30,31)/p-1
InChIKeyFERDNWYLTOKCHT-UHFFFAOYSA-M
XLogP3.33
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate?
The IUPAC name of [2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate (CID 174419009) is [2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate.
What is the SMILES notation for [2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate?
The canonical SMILES for [2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate is CC(C)NC(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(CS(=O)[O-])c1.
What is the InChIKey of [2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate?
The InChIKey is FERDNWYLTOKCHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29N3O5S/c1-16(2)25-23(28)17-7-8-21(19(13-17)15-33(30)31)26-11-9-20(10-12-26)27-22-6-4-3-5-18(22)14-32-24(27)29/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,25,28)(H,30,31)/p-1.
What are the key properties of [2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate?
[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate has a molecular weight of 470.57 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate is sourced from PubChem (CID 174419009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).