(3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine

C23H30N2O4S — CID 97488190

IUPAC(3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCCc1ccc(S(=O)(=O)N2CCC3(CC2)C[C@H](Nc2cccc(OC)c2)CO3)cc1
InChIInChI=1S/C23H30N2O4S/c1-3-18-7-9-22(10-8-18)30(26,27)25-13-11-23(12-14-25)16-20(17-29-23)24-19-5-4-6-21(15-19)28-2/h4-10,15,20,24H,3,11-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyOCZQBXFKJVUGHB-FQEVSTJZSA-N
MW430.57 g/mol
LogP3.68
Rot. Bonds6

About (3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine

(3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine (PubChem CID 97488190) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is (3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
PubChem CID97488190
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name(3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCCc1ccc(S(=O)(=O)N2CCC3(CC2)C[C@H](Nc2cccc(OC)c2)CO3)cc1
InChIInChI=1S/C23H30N2O4S/c1-3-18-7-9-22(10-8-18)30(26,27)25-13-11-23(12-14-25)16-20(17-29-23)24-19-5-4-6-21(15-19)28-2/h4-10,15,20,24H,3,11-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyOCZQBXFKJVUGHB-FQEVSTJZSA-N
XLogP3.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131647352
3-[(2S)-2-hydroxy-3-[[8-(3-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681128
8-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155834145
3-[2-hydroxy-3-[[8-[4-(hydroxymethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680951
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-5-methoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 175345833
8-(4-ethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 3379058
3-[2-hydroxy-3-[[8-[4-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680968
(3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777943
N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659962
(3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97485844
7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131642908

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine (CID 97488190) is (3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine is CCc1ccc(S(=O)(=O)N2CCC3(CC2)C[C@H](Nc2cccc(OC)c2)CO3)cc1.
What is the InChIKey of (3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The InChIKey is OCZQBXFKJVUGHB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-3-18-7-9-22(10-8-18)30(26,27)25-13-11-23(12-14-25)16-20(17-29-23)24-19-5-4-6-21(15-19)28-2/h4-10,15,20,24H,3,11-14,16-17H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
(3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine has a molecular weight of 430.57 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(4-ethylphenyl)sulfonyl-N-(3-methoxyphenyl)-1-oxa-8-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97488190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).