tert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate

C29H38N2O6S2 — CID 24962595

IUPACtert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate
SMILESCc1cc2c(cc1S(=O)(=O)NC1CCN(CC(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccccc1C21CCCC1
InChIInChI=1S/C29H38N2O6S2/c1-20-17-23-26(38(33,34)24-10-6-5-9-22(24)29(23)13-7-8-14-29)18-25(20)39(35,36)30-21-11-15-31(16-12-21)19-27(32)37-28(2,3)4/h5-6,9-10,17-18,21,30H,7-8,11-16,19H2,1-4H3
InChIKeyRPPZGTRLYLWRNL-UHFFFAOYSA-N
MW574.77 g/mol
LogP4.09
Rot. Bonds5

About tert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate

tert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate (PubChem CID 24962595) has the molecular formula C29H38N2O6S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate
PubChem CID24962595
Molecular FormulaC29H38N2O6S2
Molecular Weight574.77 g/mol
Exact Mass574.22
IUPAC Nametert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate
SMILESCc1cc2c(cc1S(=O)(=O)NC1CCN(CC(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccccc1C21CCCC1
InChIInChI=1S/C29H38N2O6S2/c1-20-17-23-26(38(33,34)24-10-6-5-9-22(24)29(23)13-7-8-14-29)18-25(20)39(35,36)30-21-11-15-31(16-12-21)19-27(32)37-28(2,3)4/h5-6,9-10,17-18,21,30H,7-8,11-16,19H2,1-4H3
InChIKeyRPPZGTRLYLWRNL-UHFFFAOYSA-N
XLogP4.09
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.77
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate 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'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide
CID 24962961
4-[4-[(10,10-dihydroxy-2,9,9-trimethylthioxanthen-3-yl)sulfonylamino]piperidin-1-yl]-4-oxobutanoic acid
CID 69188701
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
tert-butyl 2-[3-(methylamino)pyrrolidin-1-yl]acetate
CID 115300552
tert-butyl 2-[4-(2-fluorophenyl)piperidin-1-yl]acetate
CID 156798736
N-(1-ethylpiperidin-4-yl)-2,5-dimethylbenzenesulfonamide
CID 17456820
2-methoxy-4,5-dimethyl-N-[1-(2-methylbenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108566975
3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid
CID 43080100
methyl 4-[(2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 110821806
N-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide
CID 63625380
ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 30923060

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate (CID 24962595) is tert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate is Cc1cc2c(cc1S(=O)(=O)NC1CCN(CC(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccccc1C21CCCC1.
What is the InChIKey of tert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate?
The InChIKey is RPPZGTRLYLWRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6S2/c1-20-17-23-26(38(33,34)24-10-6-5-9-22(24)29(23)13-7-8-14-29)18-25(20)39(35,36)30-21-11-15-31(16-12-21)19-27(32)37-28(2,3)4/h5-6,9-10,17-18,21,30H,7-8,11-16,19H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate?
tert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate has a molecular weight of 574.77 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2'-methyl-10',10'-dioxospiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidin-1-yl]acetate is sourced from PubChem (CID 24962595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).