1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile

C21H20N2O4S — CID 100760559

IUPAC1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile
SMILESN#Cc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)Cc3ccccc3)CC1)O2
InChIInChI=1S/C21H20N2O4S/c22-14-17-6-7-20-18(12-17)19(24)13-21(27-20)8-10-23(11-9-21)28(25,26)15-16-4-2-1-3-5-16/h1-7,12H,8-11,13,15H2
InChIKeyOKLAJIZIXCVEEP-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.89
Rot. Bonds3

About 1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile

1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile (PubChem CID 100760559) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile.

Molecular Properties

Compound Name1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile
PubChem CID100760559
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile
SMILESN#Cc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)Cc3ccccc3)CC1)O2
InChIInChI=1S/C21H20N2O4S/c22-14-17-6-7-20-18(12-17)19(24)13-21(27-20)8-10-23(11-9-21)28(25,26)15-16-4-2-1-3-5-16/h1-7,12H,8-11,13,15H2
InChIKeyOKLAJIZIXCVEEP-UHFFFAOYSA-N
XLogP2.89
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760013
1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759022
6-cyano-N,N-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 100760519
6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759436
1-[4-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-phenyl-3-pyridinyl]-3-ethylurea
CID 59311910
4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63161345
8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 141062958
1'-ethylsulfonyl-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759723
1'-benzylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 130157727
1'-(4-methylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260663
[3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid
CID 68665025
(E)-3-[1'-(benzenesulfonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 87208878

Frequently Asked Questions

What is the IUPAC name of 1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile?
The IUPAC name of 1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile (CID 100760559) is 1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile.
What is the SMILES notation for 1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile?
The canonical SMILES for 1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile is N#Cc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)Cc3ccccc3)CC1)O2.
What is the InChIKey of 1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile?
The InChIKey is OKLAJIZIXCVEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c22-14-17-6-7-20-18(12-17)19(24)13-21(27-20)8-10-23(11-9-21)28(25,26)15-16-4-2-1-3-5-16/h1-7,12H,8-11,13,15H2.
What are the key properties of 1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile?
1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile has a molecular weight of 396.47 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile is sourced from PubChem (CID 100760559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).