N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide

C39H38N2O5S — CID 54149558

IUPACN-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide
SMILESCCC(c1cccc(NS(=O)(=O)c2ccc3ccccc3n2)c1)C1C(=O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O
InChIInChI=1S/C39H38N2O5S/c1-2-33(31-17-11-18-32(26-31)41-47(44,45)36-21-20-30-16-9-10-19-34(30)40-36)37-35(42)27-39(46-38(37)43,24-22-28-12-5-3-6-13-28)25-23-29-14-7-4-8-15-29/h3-21,26,33,37,41H,2,22-25,27H2,1H3
InChIKeyOGULTONWOSXVSH-UHFFFAOYSA-N
MW646.81 g/mol
LogP7.67
Rot. Bonds12

About N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide

N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide (PubChem CID 54149558) has the molecular formula C39H38N2O5S and a molecular weight of 646.81 g/mol. Its IUPAC name is N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide
PubChem CID54149558
Molecular FormulaC39H38N2O5S
Molecular Weight646.81 g/mol
Exact Mass646.25
IUPAC NameN-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide
SMILESCCC(c1cccc(NS(=O)(=O)c2ccc3ccccc3n2)c1)C1C(=O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O
InChIInChI=1S/C39H38N2O5S/c1-2-33(31-17-11-18-32(26-31)41-47(44,45)36-21-20-30-16-9-10-19-34(30)40-36)37-35(42)27-39(46-38(37)43,24-22-28-12-5-3-6-13-28)25-23-29-14-7-4-8-15-29/h3-21,26,33,37,41H,2,22-25,27H2,1H3
InChIKeyOGULTONWOSXVSH-UHFFFAOYSA-N
XLogP7.67
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.81
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide?
The IUPAC name of N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide (CID 54149558) is N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide.
What is the SMILES notation for N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide?
The canonical SMILES for N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide is CCC(c1cccc(NS(=O)(=O)c2ccc3ccccc3n2)c1)C1C(=O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O.
What is the InChIKey of N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide?
The InChIKey is OGULTONWOSXVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O5S/c1-2-33(31-17-11-18-32(26-31)41-47(44,45)36-21-20-30-16-9-10-19-34(30)40-36)37-35(42)27-39(46-38(37)43,24-22-28-12-5-3-6-13-28)25-23-29-14-7-4-8-15-29/h3-21,26,33,37,41H,2,22-25,27H2,1H3.
What are the key properties of N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide?
N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide has a molecular weight of 646.81 g/mol, XLogP of 7.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]quinoline-2-sulfonamide is sourced from PubChem (CID 54149558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).