1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid

C21H23NO5S — CID 90864057

IUPAC1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCc2cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C21H23NO5S/c1-15-2-5-18(6-3-15)28(25,26)22-11-9-21(10-12-22)19-7-4-17(20(23)24)14-16(19)8-13-27-21/h2-7,14H,8-13H2,1H3,(H,23,24)
InChIKeyAYHNMNFOCFNKKC-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.95
Rot. Bonds3

About 1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid

1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid (PubChem CID 90864057) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid.

Molecular Properties

Compound Name1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid
PubChem CID90864057
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCc2cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C21H23NO5S/c1-15-2-5-18(6-3-15)28(25,26)22-11-9-21(10-12-22)19-7-4-17(20(23)24)14-16(19)8-13-27-21/h2-7,14H,8-13H2,1H3,(H,23,24)
InChIKeyAYHNMNFOCFNKKC-UHFFFAOYSA-N
XLogP2.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid
CID 23884260
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
1'-(benzenesulfonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164696246
3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile
CID 135087212
3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
CID 171355643
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
1'-(2-methoxy-4-methylphenyl)sulfonylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 135110541
2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82177450
6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 163312867
(2S)-2-methyl-4-(4-methylphenyl)sulfonylmorpholine-2-carboxamide
CID 95839416
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988

Frequently Asked Questions

What is the IUPAC name of 1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid?
The IUPAC name of 1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid (CID 90864057) is 1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid.
What is the SMILES notation for 1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid?
The canonical SMILES for 1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCc2cc(C(=O)O)ccc23)cc1.
What is the InChIKey of 1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid?
The InChIKey is AYHNMNFOCFNKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-15-2-5-18(6-3-15)28(25,26)22-11-9-21(10-12-22)19-7-4-17(20(23)24)14-16(19)8-13-27-21/h2-7,14H,8-13H2,1H3,(H,23,24).
What are the key properties of 1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid?
1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid has a molecular weight of 401.48 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid is sourced from PubChem (CID 90864057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).