(4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane

C21H33NO3S — CID 135118639

IUPAC(4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@]3(CCC[C@H]3OC)C2)cc1
InChIInChI=1S/C21H33NO3S/c1-5-20(2,3)17-9-11-18(12-10-17)26(23,24)22-15-7-14-21(16-22)13-6-8-19(21)25-4/h9-12,19H,5-8,13-16H2,1-4H3/t19-,21-/m1/s1
InChIKeyPNJCEXNRQZGQJA-TZIWHRDSSA-N
MW379.57 g/mol
LogP4.34
Rot. Bonds5

About (4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane

(4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane (PubChem CID 135118639) has the molecular formula C21H33NO3S and a molecular weight of 379.57 g/mol. Its IUPAC name is (4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane
PubChem CID135118639
Molecular FormulaC21H33NO3S
Molecular Weight379.57 g/mol
Exact Mass379.22
IUPAC Name(4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@]3(CCC[C@H]3OC)C2)cc1
InChIInChI=1S/C21H33NO3S/c1-5-20(2,3)17-9-11-18(12-10-17)26(23,24)22-15-7-14-21(16-22)13-6-8-19(21)25-4/h9-12,19H,5-8,13-16H2,1-4H3/t19-,21-/m1/s1
InChIKeyPNJCEXNRQZGQJA-TZIWHRDSSA-N
XLogP4.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5R)-7-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methoxy-7-azaspiro[4.5]decane
CID 135104842
(4R,5S)-4-methoxy-7-(2-methoxy-4-methylphenyl)sulfonyl-7-azaspiro[4.5]decane
CID 135108128
3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid
CID 135107118
(4R,5R)-7-(5-chlorothiophen-2-yl)sulfonyl-4-methoxy-7-azaspiro[4.5]decane
CID 135108992
4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid
CID 135113090
(3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135110813
5-[5-[[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]thiophen-2-yl]-3-methyl-1,2-oxazole
CID 135089894
N-(2-aminoethyl)-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 119971336
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093225
(1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135101310
N-(cyclohexylmethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 6733441
1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine
CID 23962019

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane?
The IUPAC name of (4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane (CID 135118639) is (4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane.
What is the SMILES notation for (4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane?
The canonical SMILES for (4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane is CCC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@]3(CCC[C@H]3OC)C2)cc1.
What is the InChIKey of (4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane?
The InChIKey is PNJCEXNRQZGQJA-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H33NO3S/c1-5-20(2,3)17-9-11-18(12-10-17)26(23,24)22-15-7-14-21(16-22)13-6-8-19(21)25-4/h9-12,19H,5-8,13-16H2,1-4H3/t19-,21-/m1/s1.
What are the key properties of (4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane?
(4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane has a molecular weight of 379.57 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane is sourced from PubChem (CID 135118639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).