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

C17H23NO6S2 — CID 20897774

IUPAC(3R,4S)-3-(benzenesulfonyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCC3(CC2)OCCO3)[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H23NO6S2/c19-25(20)12-15(18-8-6-17(7-9-18)23-10-11-24-17)16(13-25)26(21,22)14-4-2-1-3-5-14/h1-5,15-16H,6-13H2/t15-,16-/m0/s1
InChIKeyJYQCLRUUKJZVDR-HOTGVXAUSA-N
MW401.51 g/mol
LogP0.46
Rot. Bonds3

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

(3R,4S)-3-(benzenesulfonyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide (PubChem CID 20897774) has the molecular formula C17H23NO6S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3R,4S)-3-(benzenesulfonyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(benzenesulfonyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
PubChem CID20897774
Molecular FormulaC17H23NO6S2
Molecular Weight401.51 g/mol
Exact Mass401.10
IUPAC Name(3R,4S)-3-(benzenesulfonyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCC3(CC2)OCCO3)[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H23NO6S2/c19-25(20)12-15(18-8-6-17(7-9-18)23-10-11-24-17)16(13-25)26(21,22)14-4-2-1-3-5-14/h1-5,15-16H,6-13H2/t15-,16-/m0/s1
InChIKeyJYQCLRUUKJZVDR-HOTGVXAUSA-N
XLogP0.46
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-3-(benzenesulfonyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(benzenesulfonyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(benzenesulfonyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide (CID 20897774) is (3R,4S)-3-(benzenesulfonyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(benzenesulfonyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(benzenesulfonyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide is O=S1(=O)C[C@H](N2CCC3(CC2)OCCO3)[C@@H](S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3R,4S)-3-(benzenesulfonyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide?
The InChIKey is JYQCLRUUKJZVDR-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H23NO6S2/c19-25(20)12-15(18-8-6-17(7-9-18)23-10-11-24-17)16(13-25)26(21,22)14-4-2-1-3-5-14/h1-5,15-16H,6-13H2/t15-,16-/m0/s1.
What are the key properties of (3R,4S)-3-(benzenesulfonyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(benzenesulfonyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide has a molecular weight of 401.51 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(benzenesulfonyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 20897774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).