4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid

C24H30N2O6S2 — CID 69167173

IUPAC4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid
SMILESCc1cc2c(cc1S(=O)(=O)NC1CCN(C(=O)O)CC1)S(O)(O)c1ccccc1C21CCCC1
InChIInChI=1S/C24H30N2O6S2/c1-16-14-19-22(15-21(16)34(31,32)25-17-8-12-26(13-9-17)23(27)28)33(29,30)20-7-3-2-6-18(20)24(19)10-4-5-11-24/h2-3,6-7,14-15,17,25,29-30H,4-5,8-13H2,1H3,(H,27,28)
InChIKeyWNSHITRPTBKMQJ-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.76
Rot. Bonds3

About 4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid

4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid (PubChem CID 69167173) has the molecular formula C24H30N2O6S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid
PubChem CID69167173
Molecular FormulaC24H30N2O6S2
Molecular Weight506.65 g/mol
Exact Mass506.15
IUPAC Name4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid
SMILESCc1cc2c(cc1S(=O)(=O)NC1CCN(C(=O)O)CC1)S(O)(O)c1ccccc1C21CCCC1
InChIInChI=1S/C24H30N2O6S2/c1-16-14-19-22(15-21(16)34(31,32)25-17-8-12-26(13-9-17)23(27)28)33(29,30)20-7-3-2-6-18(20)24(19)10-4-5-11-24/h2-3,6-7,14-15,17,25,29-30H,4-5,8-13H2,1H3,(H,27,28)
InChIKeyWNSHITRPTBKMQJ-UHFFFAOYSA-N
XLogP4.76
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid (CID 69167173) is 4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid is Cc1cc2c(cc1S(=O)(=O)NC1CCN(C(=O)O)CC1)S(O)(O)c1ccccc1C21CCCC1.
What is the InChIKey of 4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid?
The InChIKey is WNSHITRPTBKMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S2/c1-16-14-19-22(15-21(16)34(31,32)25-17-8-12-26(13-9-17)23(27)28)33(29,30)20-7-3-2-6-18(20)24(19)10-4-5-11-24/h2-3,6-7,14-15,17,25,29-30H,4-5,8-13H2,1H3,(H,27,28).
What are the key properties of 4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid?
4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid has a molecular weight of 506.65 g/mol, XLogP of 4.76, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 69167173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).