(6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

C16H22N2O5S — CID 97374543

IUPAC(6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESCCS(=O)(=O)N1CCOC[C@]2(CN(c3ccccc3)C(=O)CO2)C1
InChIInChI=1S/C16H22N2O5S/c1-2-24(20,21)17-8-9-22-13-16(11-17)12-18(15(19)10-23-16)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3/t16-/m1/s1
InChIKeyJSYMKSSJVPQWFL-MRXNPFEDSA-N
MW354.43 g/mol
LogP0.47
Rot. Bonds3

About (6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

(6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (PubChem CID 97374543) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name(6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
PubChem CID97374543
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESCCS(=O)(=O)N1CCOC[C@]2(CN(c3ccccc3)C(=O)CO2)C1
InChIInChI=1S/C16H22N2O5S/c1-2-24(20,21)17-8-9-22-13-16(11-17)12-18(15(19)10-23-16)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3/t16-/m1/s1
InChIKeyJSYMKSSJVPQWFL-MRXNPFEDSA-N
XLogP0.47
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-8-cyclopropylsulfonyl-4-(4-fluorophenyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374583
(6S)-8-[(4-fluorophenyl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374532
(6R)-8-[(4-fluorophenyl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374531
4-phenyl-8-(pyrrolidine-1-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118739369
(6R)-8-(oxan-4-ylmethyl)-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374541
(6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374524
8-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 133139681
4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155850213
8-(1H-imidazole-5-carbonyl)-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118743375
4-phenyl-8-propanoyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155986157
(6S)-4-(4-fluorophenyl)-N,N-dimethyl-3-oxo-1,11-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide
CID 97374585
(6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373125

Frequently Asked Questions

What is the IUPAC name of (6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of (6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (CID 97374543) is (6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for (6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for (6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is CCS(=O)(=O)N1CCOC[C@]2(CN(c3ccccc3)C(=O)CO2)C1.
What is the InChIKey of (6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The InChIKey is JSYMKSSJVPQWFL-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-2-24(20,21)17-8-9-22-13-16(11-17)12-18(15(19)10-23-16)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3/t16-/m1/s1.
What are the key properties of (6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
(6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one has a molecular weight of 354.43 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 97374543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).