N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide

C31H38N2O5S — CID 54410200

IUPACN-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3ccc4ccccc4n3)c2)C(C)(C)C)C1=O
InChIInChI=1S/C31H38N2O5S/c1-7-18-31(19-8-2)28(34)26(29(35)38-31)27(30(3,4)5)22-13-11-14-23(20-22)33(6)39(36,37)25-17-16-21-12-9-10-15-24(21)32-25/h9-17,20,26-27H,7-8,18-19H2,1-6H3
InChIKeyVTOMTMZVPXBWDB-UHFFFAOYSA-N
MW550.72 g/mol
LogP6.27
Rot. Bonds9

About N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide

N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide (PubChem CID 54410200) has the molecular formula C31H38N2O5S and a molecular weight of 550.72 g/mol. Its IUPAC name is N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide
PubChem CID54410200
Molecular FormulaC31H38N2O5S
Molecular Weight550.72 g/mol
Exact Mass550.25
IUPAC NameN-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3ccc4ccccc4n3)c2)C(C)(C)C)C1=O
InChIInChI=1S/C31H38N2O5S/c1-7-18-31(19-8-2)28(34)26(29(35)38-31)27(30(3,4)5)22-13-11-14-23(20-22)33(6)39(36,37)25-17-16-21-12-9-10-15-24(21)32-25/h9-17,20,26-27H,7-8,18-19H2,1-6H3
InChIKeyVTOMTMZVPXBWDB-UHFFFAOYSA-N
XLogP6.27
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 56.27
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-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide?
The IUPAC name of N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide (CID 54410200) is N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide.
What is the SMILES notation for N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide?
The canonical SMILES for N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide is CCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3ccc4ccccc4n3)c2)C(C)(C)C)C1=O.
What is the InChIKey of N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide?
The InChIKey is VTOMTMZVPXBWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5S/c1-7-18-31(19-8-2)28(34)26(29(35)38-31)27(30(3,4)5)22-13-11-14-23(20-22)33(6)39(36,37)25-17-16-21-12-9-10-15-24(21)32-25/h9-17,20,26-27H,7-8,18-19H2,1-6H3.
What are the key properties of N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide?
N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide has a molecular weight of 550.72 g/mol, XLogP of 6.27, 9 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-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide is sourced from PubChem (CID 54410200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).