(4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol

C20H31NO4S — CID 135094819

IUPAC(4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol
SMILESCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCC[C@@]2(CCC[C@H]2O)C1
InChIInChI=1S/C20H31NO4S/c1-14(2)16-12-18(17(25-4)11-15(16)3)26(23,24)21-10-6-9-20(13-21)8-5-7-19(20)22/h11-12,14,19,22H,5-10,13H2,1-4H3/t19-,20+/m1/s1
InChIKeyXJNYPWWKOQMWLJ-UXHICEINSA-N
MW381.54 g/mol
LogP3.44
Rot. Bonds4

About (4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol

(4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol (PubChem CID 135094819) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is (4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol.

Molecular Properties

Compound Name(4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol
PubChem CID135094819
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Name(4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol
SMILESCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCC[C@@]2(CCC[C@H]2O)C1
InChIInChI=1S/C20H31NO4S/c1-14(2)16-12-18(17(25-4)11-15(16)3)26(23,24)21-10-6-9-20(13-21)8-5-7-19(20)22/h11-12,14,19,22H,5-10,13H2,1-4H3/t19-,20+/m1/s1
InChIKeyXJNYPWWKOQMWLJ-UXHICEINSA-N
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol with MolForge

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Related Compounds

1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidine
CID 1085521
4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylmorpholine
CID 747368
(4R,5S)-4-methoxy-7-(2-methoxy-4-methylphenyl)sulfonyl-7-azaspiro[4.5]decane
CID 135108128
2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 2059852
1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 91669807
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid
CID 135107118
1,4-bis[(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl]piperazine
CID 71671530
1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710901
1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
CID 1289983
1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 120709113
2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 50876030

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol?
The IUPAC name of (4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol (CID 135094819) is (4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol.
What is the SMILES notation for (4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol?
The canonical SMILES for (4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol is COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCC[C@@]2(CCC[C@H]2O)C1.
What is the InChIKey of (4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol?
The InChIKey is XJNYPWWKOQMWLJ-UXHICEINSA-N. The full InChI is InChI=1S/C20H31NO4S/c1-14(2)16-12-18(17(25-4)11-15(16)3)26(23,24)21-10-6-9-20(13-21)8-5-7-19(20)22/h11-12,14,19,22H,5-10,13H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of (4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol?
(4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol has a molecular weight of 381.54 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-7-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-7-azaspiro[4.5]decan-4-ol is sourced from PubChem (CID 135094819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).