4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid

C25H32N2O7S2 — CID 69188701

IUPAC4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid
SMILESCc1cc2c(cc1S(=O)(=O)NC1CCN(C(=O)CCC(=O)O)CC1)S(O)(O)c1ccccc1C2(C)C
InChIInChI=1S/C25H32N2O7S2/c1-16-14-19-22(35(31,32)20-7-5-4-6-18(20)25(19,2)3)15-21(16)36(33,34)26-17-10-12-27(13-11-17)23(28)8-9-24(29)30/h4-7,14-15,17,26,31-32H,8-13H2,1-3H3,(H,29,30)
InChIKeyPMZONXRFIYSZHY-UHFFFAOYSA-N
MW536.67 g/mol
LogP3.94
Rot. Bonds6

About 4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid

4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 69188701) has the molecular formula C25H32N2O7S2 and a molecular weight of 536.67 g/mol. Its IUPAC name is 4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid
PubChem CID69188701
Molecular FormulaC25H32N2O7S2
Molecular Weight536.67 g/mol
Exact Mass536.17
IUPAC Name4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid
SMILESCc1cc2c(cc1S(=O)(=O)NC1CCN(C(=O)CCC(=O)O)CC1)S(O)(O)c1ccccc1C2(C)C
InChIInChI=1S/C25H32N2O7S2/c1-16-14-19-22(35(31,32)20-7-5-4-6-18(20)25(19,2)3)15-21(16)36(33,34)26-17-10-12-27(13-11-17)23(28)8-9-24(29)30/h4-7,14-15,17,26,31-32H,8-13H2,1-3H3,(H,29,30)
InChIKeyPMZONXRFIYSZHY-UHFFFAOYSA-N
XLogP3.94
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid
CID 69167173
2,5-dimethyl-N-[1-(3-phenylpropanoyl)piperidin-4-yl]benzenesulfonamide
CID 108566075
2-methyl-N-(1-pentanoylpiperidin-4-yl)benzenesulfonamide
CID 110819574
2,5-dimethyl-N-[1-(4-phenoxybutanoyl)piperidin-4-yl]benzenesulfonamide
CID 108565409
6-[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]-6-oxohexanoic acid
CID 139613522
tert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate
CID 24962595
N-[1-(2-methoxyacetyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide
CID 108566788
5-[(1-butanoylpiperidin-4-yl)sulfamoyl]naphthalene-1-carboxylic acid
CID 69009615
4-methoxy-2-methyl-N-(1-propanoylpiperidin-4-yl)benzenesulfonamide
CID 110819180
4-tert-butyl-N-[1-(3-phenylpropanoyl)piperidin-4-yl]benzenesulfonamide
CID 108566073
5-(benzenesulfonyl)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylbenzenesulfonamide
CID 57430376
methyl 4-[(2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 110821806

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid (CID 69188701) is 4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid is Cc1cc2c(cc1S(=O)(=O)NC1CCN(C(=O)CCC(=O)O)CC1)S(O)(O)c1ccccc1C2(C)C.
What is the InChIKey of 4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is PMZONXRFIYSZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7S2/c1-16-14-19-22(35(31,32)20-7-5-4-6-18(20)25(19,2)3)15-21(16)36(33,34)26-17-10-12-27(13-11-17)23(28)8-9-24(29)30/h4-7,14-15,17,26,31-32H,8-13H2,1-3H3,(H,29,30).
What are the key properties of 4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid?
4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 536.67 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 69188701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).