N-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide

C22H22N4O3S — CID 137378699

IUPACN-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide
SMILESN#CN1CCC2(Cc3ccc(-c4cccc(NS(=O)(=O)C5CC5)c4)cc3NC2=O)C1
InChIInChI=1S/C22H22N4O3S/c23-14-26-9-8-22(13-26)12-17-5-4-16(11-20(17)24-21(22)27)15-2-1-3-18(10-15)25-30(28,29)19-6-7-19/h1-5,10-11,19,25H,6-9,12-13H2,(H,24,27)
InChIKeyJEJUHENOZQMBPN-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.93
Rot. Bonds4

About N-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide

N-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide (PubChem CID 137378699) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide
PubChem CID137378699
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide
SMILESN#CN1CCC2(Cc3ccc(-c4cccc(NS(=O)(=O)C5CC5)c4)cc3NC2=O)C1
InChIInChI=1S/C22H22N4O3S/c23-14-26-9-8-22(13-26)12-17-5-4-16(11-20(17)24-21(22)27)15-2-1-3-18(10-15)25-30(28,29)19-6-7-19/h1-5,10-11,19,25H,6-9,12-13H2,(H,24,27)
InChIKeyJEJUHENOZQMBPN-UHFFFAOYSA-N
XLogP2.93
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide (CID 137378699) is N-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide is N#CN1CCC2(Cc3ccc(-c4cccc(NS(=O)(=O)C5CC5)c4)cc3NC2=O)C1.
What is the InChIKey of N-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide?
The InChIKey is JEJUHENOZQMBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c23-14-26-9-8-22(13-26)12-17-5-4-16(11-20(17)24-21(22)27)15-2-1-3-18(10-15)25-30(28,29)19-6-7-19/h1-5,10-11,19,25H,6-9,12-13H2,(H,24,27).
What are the key properties of N-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide?
N-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 137378699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).