(2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide

C22H24N2O5S — CID 97493444

IUPAC(2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@@H]3C(=O)Nc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C22H24N2O5S/c1-2-15-3-6-17(7-4-15)30(26,27)24-10-9-22(13-24)12-18(22)21(25)23-16-5-8-19-20(11-16)29-14-28-19/h3-8,11,18H,2,9-10,12-14H2,1H3,(H,23,25)/t18-,22-/m1/s1
InChIKeyJARVKQKTEBIUCS-XMSQKQJNSA-N
MW428.51 g/mol
LogP3.02
Rot. Bonds5

About (2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide

(2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 97493444) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is (2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide
PubChem CID97493444
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name(2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@@H]3C(=O)Nc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C22H24N2O5S/c1-2-15-3-6-17(7-4-15)30(26,27)24-10-9-22(13-24)12-18(22)21(25)23-16-5-8-19-20(11-16)29-14-28-19/h3-8,11,18H,2,9-10,12-14H2,1H3,(H,23,25)/t18-,22-/m1/s1
InChIKeyJARVKQKTEBIUCS-XMSQKQJNSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492949
N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide
CID 131661543
(2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97372544
(2S)-N-(1,3-benzodioxol-5-yl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125175405
N-(1,3-benzodioxol-5-yl)-3-[(4-ethylphenyl)sulfonylamino]propanamide
CID 110370654
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
6-[2-(1,3-benzodioxol-5-yl)acetyl]-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 45178295
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816573
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 17473344
(2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 98778370
(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493093

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide (CID 97493444) is (2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide is CCc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@@H]3C(=O)Nc3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of (2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide?
The InChIKey is JARVKQKTEBIUCS-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-2-15-3-6-17(7-4-15)30(26,27)24-10-9-22(13-24)12-18(22)21(25)23-16-5-8-19-20(11-16)29-14-28-19/h3-8,11,18H,2,9-10,12-14H2,1H3,(H,23,25)/t18-,22-/m1/s1.
What are the key properties of (2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide?
(2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 97493444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).