N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C25H31N3O3S — CID 165340323

IUPACN-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)NC2CN(Cc3ccccc3)CC23CC3)cc1
InChIInChI=1S/C25H31N3O3S/c1-19-9-11-21(12-10-19)32(30,31)28-15-5-8-22(28)24(29)26-23-17-27(18-25(23)13-14-25)16-20-6-3-2-4-7-20/h2-4,6-7,9-12,22-23H,5,8,13-18H2,1H3,(H,26,29)
InChIKeyMTSFFKNEGAVKSH-UHFFFAOYSA-N
MW453.61 g/mol
LogP2.93
Rot. Bonds6

About N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 165340323) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID165340323
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC NameN-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)NC2CN(Cc3ccccc3)CC23CC3)cc1
InChIInChI=1S/C25H31N3O3S/c1-19-9-11-21(12-10-19)32(30,31)28-15-5-8-22(28)24(29)26-23-17-27(18-25(23)13-14-25)16-20-6-3-2-4-7-20/h2-4,6-7,9-12,22-23H,5,8,13-18H2,1H3,(H,26,29)
InChIKeyMTSFFKNEGAVKSH-UHFFFAOYSA-N
XLogP2.93
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 124783228
N-[(7S)-5-benzyl-5-azaspiro[2.4]heptan-7-yl]acetamide
CID 139918944
1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 55735445
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11989897
(2S)-N-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55929659
(2R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 124726712
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea
CID 146860428
(3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide
CID 94665231
2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18510639

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 165340323) is N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC2CN(Cc3ccccc3)CC23CC3)cc1.
What is the InChIKey of N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is MTSFFKNEGAVKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-19-9-11-21(12-10-19)32(30,31)28-15-5-8-22(28)24(29)26-23-17-27(18-25(23)13-14-25)16-20-6-3-2-4-7-20/h2-4,6-7,9-12,22-23H,5,8,13-18H2,1H3,(H,26,29).
What are the key properties of N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 165340323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).