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

C30H34N2O5S — CID 54516223

IUPACN-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methylquinoline-2-sulfonamide
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3ccc4ccccc4n3)c2)C2CC2)C1=O
InChIInChI=1S/C30H34N2O5S/c1-4-17-30(18-5-2)28(33)27(29(34)37-30)26(21-13-14-21)22-10-8-11-23(19-22)32(3)38(35,36)25-16-15-20-9-6-7-12-24(20)31-25/h6-12,15-16,19,21,26-27H,4-5,13-14,17-18H2,1-3H3
InChIKeyYMPKXJLIMCAYEN-UHFFFAOYSA-N
MW534.68 g/mol
LogP5.63
Rot. Bonds10

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

N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methylquinoline-2-sulfonamide (PubChem CID 54516223) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methylquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methylquinoline-2-sulfonamide
PubChem CID54516223
Molecular FormulaC30H34N2O5S
Molecular Weight534.68 g/mol
Exact Mass534.22
IUPAC NameN-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methylquinoline-2-sulfonamide
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3ccc4ccccc4n3)c2)C2CC2)C1=O
InChIInChI=1S/C30H34N2O5S/c1-4-17-30(18-5-2)28(33)27(29(34)37-30)26(21-13-14-21)22-10-8-11-23(19-22)32(3)38(35,36)25-16-15-20-9-6-7-12-24(20)31-25/h6-12,15-16,19,21,26-27H,4-5,13-14,17-18H2,1-3H3
InChIKeyYMPKXJLIMCAYEN-UHFFFAOYSA-N
XLogP5.63
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.63
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-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methylquinoline-2-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methylquinoline-2-sulfonamide (CID 54516223) is N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methylquinoline-2-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methylquinoline-2-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methylquinoline-2-sulfonamide is CCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3ccc4ccccc4n3)c2)C2CC2)C1=O.
What is the InChIKey of N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methylquinoline-2-sulfonamide?
The InChIKey is YMPKXJLIMCAYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-4-17-30(18-5-2)28(33)27(29(34)37-30)26(21-13-14-21)22-10-8-11-23(19-22)32(3)38(35,36)25-16-15-20-9-6-7-12-24(20)31-25/h6-12,15-16,19,21,26-27H,4-5,13-14,17-18H2,1-3H3.
What are the key properties of N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methylquinoline-2-sulfonamide?
N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methylquinoline-2-sulfonamide has a molecular weight of 534.68 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methylquinoline-2-sulfonamide is sourced from PubChem (CID 54516223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).