tert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate

C23H31ClN4O6S — CID 90450558

IUPACtert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCCC(C2=NC3(CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)C(=O)N2)C1
InChIInChI=1S/C23H31ClN4O6S/c1-22(2,3)33-21(30)34-27-11-5-6-16(15-27)19-25-20(29)23(26-19)9-12-28(13-10-23)35(31,32)18-8-4-7-17(24)14-18/h4,7-8,14,16H,5-6,9-13,15H2,1-3H3,(H,25,26,29)
InChIKeyQLYHPSSJKNOSGP-UHFFFAOYSA-N
MW527.04 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate

tert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate (PubChem CID 90450558) has the molecular formula C23H31ClN4O6S and a molecular weight of 527.04 g/mol. Its IUPAC name is tert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate
PubChem CID90450558
Molecular FormulaC23H31ClN4O6S
Molecular Weight527.04 g/mol
Exact Mass526.17
IUPAC Nametert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCCC(C2=NC3(CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)C(=O)N2)C1
InChIInChI=1S/C23H31ClN4O6S/c1-22(2,3)33-21(30)34-27-11-5-6-16(15-27)19-25-20(29)23(26-19)9-12-28(13-10-23)35(31,32)18-8-4-7-17(24)14-18/h4,7-8,14,16H,5-6,9-13,15H2,1-3H3,(H,25,26,29)
InChIKeyQLYHPSSJKNOSGP-UHFFFAOYSA-N
XLogP2.97
TPSA117.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.04
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 157235099
3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide
CID 66816718
tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate
CID 70933569
(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134712055
tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-methylphenyl]methyl]-N-(2-hydroxyethyl)carbamate
CID 66816898
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548
ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate
CID 89113381
1-(3-chlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536748
(3S)-1-(3-chlorophenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1445981
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8757884

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate (CID 90450558) is tert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate is CC(C)(C)OC(=O)ON1CCCC(C2=NC3(CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)C(=O)N2)C1.
What is the InChIKey of tert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate?
The InChIKey is QLYHPSSJKNOSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O6S/c1-22(2,3)33-21(30)34-27-11-5-6-16(15-27)19-25-20(29)23(26-19)9-12-28(13-10-23)35(31,32)18-8-4-7-17(24)14-18/h4,7-8,14,16H,5-6,9-13,15H2,1-3H3,(H,25,26,29).
What are the key properties of tert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate?
tert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate has a molecular weight of 527.04 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate is sourced from PubChem (CID 90450558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).