2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid

C19H21N3O4S — CID 135104277

IUPAC2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid
SMILESCc1ncc2c(n1)C1(CCCN(S(=O)(=O)c3ccccc3C(=O)O)C1)CC2
InChIInChI=1S/C19H21N3O4S/c1-13-20-11-14-7-9-19(17(14)21-13)8-4-10-22(12-19)27(25,26)16-6-3-2-5-15(16)18(23)24/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,23,24)
InChIKeyZJBAZZXEODJGQF-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.15
Rot. Bonds3

About 2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid

2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid (PubChem CID 135104277) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid
PubChem CID135104277
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid
SMILESCc1ncc2c(n1)C1(CCCN(S(=O)(=O)c3ccccc3C(=O)O)C1)CC2
InChIInChI=1S/C19H21N3O4S/c1-13-20-11-14-7-9-19(17(14)21-13)8-4-10-22(12-19)27(25,26)16-6-3-2-5-15(16)18(23)24/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,23,24)
InChIKeyZJBAZZXEODJGQF-UHFFFAOYSA-N
XLogP2.15
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid
CID 164689057
N,N-dimethyl-1'-(2-methylphenyl)sulfonylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine
CID 163312114
N-benzyl-N,2-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-sulfonamide
CID 135103567
(2-ethylphenyl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 135118382
(5-methyl-2-phenyl-1H-imidazol-4-yl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 135116258
2-(azetidin-1-ylsulfonyl)benzoic acid
CID 43440231
cyclopent-3-en-1-yl-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163313837
2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 107390980
5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)-2-phenyl-1H-pyrazol-3-one
CID 135103992
[2-(1-methylimidazol-2-yl)phenyl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 135115875
5-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 135114079
2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
CID 135098088

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid?
The IUPAC name of 2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid (CID 135104277) is 2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid is Cc1ncc2c(n1)C1(CCCN(S(=O)(=O)c3ccccc3C(=O)O)C1)CC2.
What is the InChIKey of 2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid?
The InChIKey is ZJBAZZXEODJGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13-20-11-14-7-9-19(17(14)21-13)8-4-10-22(12-19)27(25,26)16-6-3-2-5-15(16)18(23)24/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,23,24).
What are the key properties of 2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid?
2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid has a molecular weight of 387.46 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid is sourced from PubChem (CID 135104277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).