5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

C21H27ClN4O4S — CID 169138197

IUPAC5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESCNC(=O)C1OC2(CCN(Cc3cnn(CCS(C)(=O)=O)c3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C21H27ClN4O4S/c1-23-20(27)19-17-4-3-16(22)11-18(17)21(30-19)5-7-25(8-6-21)13-15-12-24-26(14-15)9-10-31(2,28)29/h3-4,11-12,14,19H,5-10,13H2,1-2H3,(H,23,27)
InChIKeyMNSRGHKLCRYNKZ-UHFFFAOYSA-N
MW466.99 g/mol
LogP1.89
Rot. Bonds6

About 5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (PubChem CID 169138197) has the molecular formula C21H27ClN4O4S and a molecular weight of 466.99 g/mol. Its IUPAC name is 5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
PubChem CID169138197
Molecular FormulaC21H27ClN4O4S
Molecular Weight466.99 g/mol
Exact Mass466.14
IUPAC Name5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESCNC(=O)C1OC2(CCN(Cc3cnn(CCS(C)(=O)=O)c3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C21H27ClN4O4S/c1-23-20(27)19-17-4-3-16(22)11-18(17)21(30-19)5-7-25(8-6-21)13-15-12-24-26(14-15)9-10-31(2,28)29/h3-4,11-12,14,19H,5-10,13H2,1-2H3,(H,23,27)
InChIKeyMNSRGHKLCRYNKZ-UHFFFAOYSA-N
XLogP1.89
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol
CID 169138385
5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138259
5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138287
1,1,5-trimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[2-benzofuran-3,4'-piperidine]
CID 169138377
5-chloro-7-(hydroxymethyl)-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 169137856
(2'S,3R)-5-chloro-1,2'-dimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[indole-3,4'-piperidine]-2-one
CID 169138293
2,4-dimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169140337
1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169137976
5-chloro-1'-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169137889
5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
CID 170107956
5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 170107957
5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
CID 170113226

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The IUPAC name of 5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (CID 169138197) is 5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for 5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for 5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is CNC(=O)C1OC2(CCN(Cc3cnn(CCS(C)(=O)=O)c3)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The InChIKey is MNSRGHKLCRYNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4S/c1-23-20(27)19-17-4-3-16(22)11-18(17)21(30-19)5-7-25(8-6-21)13-15-12-24-26(14-15)9-10-31(2,28)29/h3-4,11-12,14,19H,5-10,13H2,1-2H3,(H,23,27).
What are the key properties of 5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide has a molecular weight of 466.99 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 169138197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).