(4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

C27H29FN2O4S — CID 133072344

IUPAC(4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
SMILESCN1CCCCN(S(=O)(=O)c2ccccc2F)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C27H29FN2O4S/c1-29-17-9-10-18-30(35(32,33)26-16-8-6-14-24(26)28)22(19-21-11-3-2-4-12-21)20-34-25-15-7-5-13-23(25)27(29)31/h2-8,11-16,22H,9-10,17-20H2,1H3/t22-/m0/s1
InChIKeyZEEUPOUHWYTFCE-QFIPXVFZSA-N
MW496.60 g/mol
LogP4.37
Rot. Bonds4

About (4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

(4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (PubChem CID 133072344) has the molecular formula C27H29FN2O4S and a molecular weight of 496.60 g/mol. Its IUPAC name is (4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.

Molecular Properties

Compound Name(4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
PubChem CID133072344
Molecular FormulaC27H29FN2O4S
Molecular Weight496.60 g/mol
Exact Mass496.18
IUPAC Name(4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
SMILESCN1CCCCN(S(=O)(=O)c2ccccc2F)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C27H29FN2O4S/c1-29-17-9-10-18-30(35(32,33)26-16-8-6-14-24(26)28)22(19-21-11-3-2-4-12-21)20-34-25-15-7-5-13-23(25)27(29)31/h2-8,11-16,22H,9-10,17-20H2,1H3/t22-/m0/s1
InChIKeyZEEUPOUHWYTFCE-QFIPXVFZSA-N
XLogP4.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one with MolForge

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Related Compounds

(4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 110064818
(4S)-4-benzyl-5-(4-chlorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133070452
(4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079660
(4R)-4-benzyl-10-methyl-5-[2-(trifluoromethyl)benzoyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133066416
(4S)-4-benzyl-10-ethyl-5-(3-methoxyphenyl)sulfonyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069983
(4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 110062808
(4R)-4-benzyl-5-hexanoyl-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133072488
(4S)-4-benzyl-5-(3-cyclopentylpropanoyl)-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079705
(4S)-4-benzyl-5-(5-chloropyridine-2-carbonyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078257
(4R)-4-benzyl-5-(2-methoxybenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133066654
(4R)-4-benzyl-12-methyl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133069787
(4R)-4-benzyl-5-(2-chloropyridine-3-carbonyl)-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069699

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The IUPAC name of (4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (CID 133072344) is (4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.
What is the SMILES notation for (4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The canonical SMILES for (4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is CN1CCCCN(S(=O)(=O)c2ccccc2F)[C@@H](Cc2ccccc2)COc2ccccc2C1=O.
What is the InChIKey of (4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The InChIKey is ZEEUPOUHWYTFCE-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29FN2O4S/c1-29-17-9-10-18-30(35(32,33)26-16-8-6-14-24(26)28)22(19-21-11-3-2-4-12-21)20-34-25-15-7-5-13-23(25)27(29)31/h2-8,11-16,22H,9-10,17-20H2,1H3/t22-/m0/s1.
What are the key properties of (4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
(4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one has a molecular weight of 496.60 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-5-(2-fluorophenyl)sulfonyl-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is sourced from PubChem (CID 133072344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).