[7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C22H28ClN5O4S — CID 175975244

IUPAC[7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(Cl)cc1OC1CCC2(CC1)CN(C(=O)N1CC[C@H](c3ncn[nH]3)C1)C2
InChIInChI=1S/C22H28ClN5O4S/c1-33(30,31)19-3-2-16(23)10-18(19)32-17-4-7-22(8-5-17)12-28(13-22)21(29)27-9-6-15(11-27)20-24-14-25-26-20/h2-3,10,14-15,17H,4-9,11-13H2,1H3,(H,24,25,26)/t15-/m0/s1
InChIKeyLRWRQMPCEVGZHA-HNNXBMFYSA-N
MW494.02 g/mol
LogP3.09
Rot. Bonds4

About [7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

[7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 175975244) has the molecular formula C22H28ClN5O4S and a molecular weight of 494.02 g/mol. Its IUPAC name is [7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID175975244
Molecular FormulaC22H28ClN5O4S
Molecular Weight494.02 g/mol
Exact Mass493.16
IUPAC Name[7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(Cl)cc1OC1CCC2(CC1)CN(C(=O)N1CC[C@H](c3ncn[nH]3)C1)C2
InChIInChI=1S/C22H28ClN5O4S/c1-33(30,31)19-3-2-16(23)10-18(19)32-17-4-7-22(8-5-17)12-28(13-22)21(29)27-9-6-15(11-27)20-24-14-25-26-20/h2-3,10,14-15,17H,4-9,11-13H2,1H3,(H,24,25,26)/t15-/m0/s1
InChIKeyLRWRQMPCEVGZHA-HNNXBMFYSA-N
XLogP3.09
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 175975244) is [7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is CS(=O)(=O)c1ccc(Cl)cc1OC1CCC2(CC1)CN(C(=O)N1CC[C@H](c3ncn[nH]3)C1)C2.
What is the InChIKey of [7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is LRWRQMPCEVGZHA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28ClN5O4S/c1-33(30,31)19-3-2-16(23)10-18(19)32-17-4-7-22(8-5-17)12-28(13-22)21(29)27-9-6-15(11-27)20-24-14-25-26-20/h2-3,10,14-15,17H,4-9,11-13H2,1H3,(H,24,25,26)/t15-/m0/s1.
What are the key properties of [7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
[7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 494.02 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(5-chloro-2-methylsulfonylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175975244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).