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

C40H40N2O5S — CID 54003084

IUPACN-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-N-methylquinoline-2-sulfonamide
SMILESCCC(c1cccc(N(C)S(=O)(=O)c2ccc3ccccc3n2)c1)C1C(=O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O
InChIInChI=1S/C40H40N2O5S/c1-3-34(32-18-12-19-33(27-32)42(2)48(45,46)37-22-21-31-17-10-11-20-35(31)41-37)38-36(43)28-40(47-39(38)44,25-23-29-13-6-4-7-14-29)26-24-30-15-8-5-9-16-30/h4-22,27,34,38H,3,23-26,28H2,1-2H3
InChIKeyKMYZEBCNIUMLGA-UHFFFAOYSA-N
MW660.84 g/mol
LogP7.69
Rot. Bonds12

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

N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-N-methylquinoline-2-sulfonamide (PubChem CID 54003084) has the molecular formula C40H40N2O5S and a molecular weight of 660.84 g/mol. Its IUPAC name is N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-N-methylquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-N-methylquinoline-2-sulfonamide
PubChem CID54003084
Molecular FormulaC40H40N2O5S
Molecular Weight660.84 g/mol
Exact Mass660.27
IUPAC NameN-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-N-methylquinoline-2-sulfonamide
SMILESCCC(c1cccc(N(C)S(=O)(=O)c2ccc3ccccc3n2)c1)C1C(=O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O
InChIInChI=1S/C40H40N2O5S/c1-3-34(32-18-12-19-33(27-32)42(2)48(45,46)37-22-21-31-17-10-11-20-35(31)41-37)38-36(43)28-40(47-39(38)44,25-23-29-13-6-4-7-14-29)26-24-30-15-8-5-9-16-30/h4-22,27,34,38H,3,23-26,28H2,1-2H3
InChIKeyKMYZEBCNIUMLGA-UHFFFAOYSA-N
XLogP7.69
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 57.69
H-Bond Donors ≤ 50
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]-N-methylquinoline-2-sulfonamide?
The IUPAC name of N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-N-methylquinoline-2-sulfonamide (CID 54003084) is N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-N-methylquinoline-2-sulfonamide.
What is the SMILES notation for N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-N-methylquinoline-2-sulfonamide?
The canonical SMILES for N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-N-methylquinoline-2-sulfonamide is CCC(c1cccc(N(C)S(=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]-N-methylquinoline-2-sulfonamide?
The InChIKey is KMYZEBCNIUMLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O5S/c1-3-34(32-18-12-19-33(27-32)42(2)48(45,46)37-22-21-31-17-10-11-20-35(31)41-37)38-36(43)28-40(47-39(38)44,25-23-29-13-6-4-7-14-29)26-24-30-15-8-5-9-16-30/h4-22,27,34,38H,3,23-26,28H2,1-2H3.
What are the key properties of N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-N-methylquinoline-2-sulfonamide?
N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-N-methylquinoline-2-sulfonamide has a molecular weight of 660.84 g/mol, XLogP of 7.69, 12 rotatable bonds, 0 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]-N-methylquinoline-2-sulfonamide is sourced from PubChem (CID 54003084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).