6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one

C21H25NO4S2 — CID 100759450

IUPAC6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3cccs3)CC1)O2
InChIInChI=1S/C21H25NO4S2/c1-20(2,3)15-6-7-18-16(13-15)17(23)14-21(26-18)8-10-22(11-9-21)28(24,25)19-5-4-12-27-19/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyQUWSKVHDGMSAEX-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.23
Rot. Bonds2

About 6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one

6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 100759450) has the molecular formula C21H25NO4S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID100759450
Molecular FormulaC21H25NO4S2
Molecular Weight419.57 g/mol
Exact Mass419.12
IUPAC Name6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3cccs3)CC1)O2
InChIInChI=1S/C21H25NO4S2/c1-20(2,3)15-6-7-18-16(13-15)17(23)14-21(26-18)8-10-22(11-9-21)28(24,25)19-5-4-12-27-19/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyQUWSKVHDGMSAEX-UHFFFAOYSA-N
XLogP4.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-methyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100758998
6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759436
6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759470
6-methoxy-1'-(thiophene-2-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735730
8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 67394620
1'-(4-methylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260663
6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760439
1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760013
1-thiophen-2-ylsulfonylpiperazin-4-ium
CID 7016013
6-chloro-1'-(4-ethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108781880
1-thiophen-2-ylsulfonylpiperidine
CID 765823
4-oxo-1'-propan-2-ylspiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid
CID 69076469

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 100759450) is 6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one is CC(C)(C)c1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3cccs3)CC1)O2.
What is the InChIKey of 6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is QUWSKVHDGMSAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S2/c1-20(2,3)15-6-7-18-16(13-15)17(23)14-21(26-18)8-10-22(11-9-21)28(24,25)19-5-4-12-27-19/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 419.57 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 100759450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).