(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide

C20H29NO7S2 — CID 39775691

IUPAC(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCC2(CC1)OCCO2
InChIInChI=1S/C20H29NO7S2/c1-14-10-17(26-3)18(11-15(14)2)30(24,25)19-13-29(22,23)12-16(19)21-6-4-20(5-7-21)27-8-9-28-20/h10-11,16,19H,4-9,12-13H2,1-3H3/t16-,19-/m0/s1
InChIKeyMRMKFNRALOTINL-LPHOPBHVSA-N
MW459.59 g/mol
LogP1.09
Rot. Bonds4

About (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide

(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide (PubChem CID 39775691) has the molecular formula C20H29NO7S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide
PubChem CID39775691
Molecular FormulaC20H29NO7S2
Molecular Weight459.59 g/mol
Exact Mass459.14
IUPAC Name(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCC2(CC1)OCCO2
InChIInChI=1S/C20H29NO7S2/c1-14-10-17(26-3)18(11-15(14)2)30(24,25)19-13-29(22,23)12-16(19)21-6-4-20(5-7-21)27-8-9-28-20/h10-11,16,19H,4-9,12-13H2,1-3H3/t16-,19-/m0/s1
InChIKeyMRMKFNRALOTINL-LPHOPBHVSA-N
XLogP1.09
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-((2-Methoxy-4,5-dimethylphenyl)sulfonyl)-1-oxa-4-thia-8-azaspiro[4.5]decane
CID 56764699
9-((2-Methoxy-4,5-dimethylphenyl)sulfonyl)-1,5-dioxa-9-azaspiro[5.5]undecane
CID 71684334
8-{(3S,4R)-4-[(2-methoxy-5-methylphenyl)sulfonyl]-1,1-dioxidotetrahydrothiophen-3-yl}-1,4-dioxa-8-azaspiro[4.5]decane
CID 17596826
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006588
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006589
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006590
1-{4-[(2-Methoxy-5-methylphenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thienyl}piperidine
CID 22695498
3-(2-Methoxy-4,5-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 22695505
(3S,4S)-3-(2-methoxy-5-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide
CID 28382714
(3R,4S)-3-(2-methoxy-5-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide
CID 28382715
(3S,4R)-3-(2-methoxy-5-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide
CID 28382718
(3R,4R)-3-(2-methoxy-5-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide
CID 28382721

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide (CID 39775691) is (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide is COc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCC2(CC1)OCCO2.
What is the InChIKey of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide?
The InChIKey is MRMKFNRALOTINL-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H29NO7S2/c1-14-10-17(26-3)18(11-15(14)2)30(24,25)19-13-29(22,23)12-16(19)21-6-4-20(5-7-21)27-8-9-28-20/h10-11,16,19H,4-9,12-13H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide?
(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide has a molecular weight of 459.59 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 39775691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).