(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide

C19H27NO8S2 — CID 21006776

IUPAC(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC3(CC2)OCCO3)cc1OC
InChIInChI=1S/C19H27NO8S2/c1-25-16-4-3-14(11-17(16)26-2)30(23,24)18-13-29(21,22)12-15(18)20-7-5-19(6-8-20)27-9-10-28-19/h3-4,11,15,18H,5-10,12-13H2,1-2H3/t15-,18-/m0/s1
InChIKeyVODBKSHTQGPONB-YJBOKZPZSA-N
MW461.56 g/mol
LogP0.48
Rot. Bonds5

About (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide

(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide (PubChem CID 21006776) has the molecular formula C19H27NO8S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
PubChem CID21006776
Molecular FormulaC19H27NO8S2
Molecular Weight461.56 g/mol
Exact Mass461.12
IUPAC Name(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC3(CC2)OCCO3)cc1OC
InChIInChI=1S/C19H27NO8S2/c1-25-16-4-3-14(11-17(16)26-2)30(23,24)18-13-29(21,22)12-15(18)20-7-5-19(6-8-20)27-9-10-28-19/h3-4,11,15,18H,5-10,12-13H2,1-2H3/t15-,18-/m0/s1
InChIKeyVODBKSHTQGPONB-YJBOKZPZSA-N
XLogP0.48
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 20897704
(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
CID 21006809
(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 21006660
(3R,4S)-3-(4-methoxy-3-methylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775362
3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 56692775
(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
CID 125382234
ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 39775349
1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 124647908
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 20897972
(3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006794
8-(3,4-dimethoxyphenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 121456120

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide (CID 21006776) is (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide is COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC3(CC2)OCCO3)cc1OC.
What is the InChIKey of (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide?
The InChIKey is VODBKSHTQGPONB-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H27NO8S2/c1-25-16-4-3-14(11-17(16)26-2)30(23,24)18-13-29(21,22)12-15(18)20-7-5-19(6-8-20)27-9-10-28-19/h3-4,11,15,18H,5-10,12-13H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide has a molecular weight of 461.56 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 21006776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).