(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide

C18H25NO6S2 — CID 20897838

IUPAC(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C18H25NO6S2/c1-14-2-4-15(5-3-14)27(22,23)17-13-26(20,21)12-16(17)19-8-6-18(7-9-19)24-10-11-25-18/h2-5,16-17H,6-13H2,1H3/t16-,17-/m0/s1
InChIKeyUOUQQGXDEYMWNT-IRXDYDNUSA-N
MW415.53 g/mol
LogP0.77
Rot. Bonds3

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

(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide (PubChem CID 20897838) has the molecular formula C18H25NO6S2 and a molecular weight of 415.53 g/mol. Its IUPAC name is (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide
PubChem CID20897838
Molecular FormulaC18H25NO6S2
Molecular Weight415.53 g/mol
Exact Mass415.11
IUPAC Name(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C18H25NO6S2/c1-14-2-4-15(5-3-14)27(22,23)17-13-26(20,21)12-16(17)19-8-6-18(7-9-19)24-10-11-25-18/h2-5,16-17H,6-13H2,1H3/t16-,17-/m0/s1
InChIKeyUOUQQGXDEYMWNT-IRXDYDNUSA-N
XLogP0.77
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide (CID 20897838) is (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide is Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide?
The InChIKey is UOUQQGXDEYMWNT-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H25NO6S2/c1-14-2-4-15(5-3-14)27(22,23)17-13-26(20,21)12-16(17)19-8-6-18(7-9-19)24-10-11-25-18/h2-5,16-17H,6-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide?
(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide has a molecular weight of 415.53 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-methylphenyl)sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 20897838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).