(3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

C24H31NO5S2 — CID 118223024

IUPAC(3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(OCC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C24H31NO5S2/c1-19-7-12-24(22-5-3-2-4-6-22)32(28,29)25(19)17-20-8-10-23(11-9-20)30-18-21-13-15-31(26,27)16-14-21/h2-6,8-11,19,21,24H,7,12-18H2,1H3/t19-,24+/m0/s1
InChIKeyRYYBPDQOORDLPQ-YADARESESA-N
MW477.65 g/mol
LogP3.95
Rot. Bonds6

About (3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

(3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 118223024) has the molecular formula C24H31NO5S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is (3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID118223024
Molecular FormulaC24H31NO5S2
Molecular Weight477.65 g/mol
Exact Mass477.16
IUPAC Name(3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(OCC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C24H31NO5S2/c1-19-7-12-24(22-5-3-2-4-6-22)32(28,29)25(19)17-20-8-10-23(11-9-20)30-18-21-13-15-31(26,27)16-14-21/h2-6,8-11,19,21,24H,7,12-18H2,1H3/t19-,24+/m0/s1
InChIKeyRYYBPDQOORDLPQ-YADARESESA-N
XLogP3.95
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 118223024) is (3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(OCC2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of (3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is RYYBPDQOORDLPQ-YADARESESA-N. The full InChI is InChI=1S/C24H31NO5S2/c1-19-7-12-24(22-5-3-2-4-6-22)32(28,29)25(19)17-20-8-10-23(11-9-20)30-18-21-13-15-31(26,27)16-14-21/h2-6,8-11,19,21,24H,7,12-18H2,1H3/t19-,24+/m0/s1.
What are the key properties of (3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 477.65 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[4-[(1,1-dioxothian-4-yl)methoxy]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 118223024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).