(2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one

C29H25NO4S — CID 57343481

IUPAC(2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2c3cc4ccccc4cc3CCN3C(=O)OC[C@@]23c2ccccc2)cc1
InChIInChI=1S/C29H25NO4S/c1-20-11-13-25(14-12-20)35(32,33)27-26-18-22-8-6-5-7-21(22)17-23(26)15-16-30-28(31)34-19-29(27,30)24-9-3-2-4-10-24/h2-14,17-18,27H,15-16,19H2,1H3/t27-,29-/m1/s1
InChIKeyZQTYMNURONYADG-XRKRLSELSA-N
MW483.59 g/mol
LogP5.57
Rot. Bonds3

About (2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one

(2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one (PubChem CID 57343481) has the molecular formula C29H25NO4S and a molecular weight of 483.59 g/mol. Its IUPAC name is (2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one.

Molecular Properties

Compound Name(2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one
PubChem CID57343481
Molecular FormulaC29H25NO4S
Molecular Weight483.59 g/mol
Exact Mass483.15
IUPAC Name(2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2c3cc4ccccc4cc3CCN3C(=O)OC[C@@]23c2ccccc2)cc1
InChIInChI=1S/C29H25NO4S/c1-20-11-13-25(14-12-20)35(32,33)27-26-18-22-8-6-5-7-21(22)17-23(26)15-16-30-28(31)34-19-29(27,30)24-9-3-2-4-10-24/h2-14,17-18,27H,15-16,19H2,1H3/t27-,29-/m1/s1
InChIKeyZQTYMNURONYADG-XRKRLSELSA-N
XLogP5.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one?
The IUPAC name of (2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one (CID 57343481) is (2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one.
What is the SMILES notation for (2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one?
The canonical SMILES for (2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one is Cc1ccc(S(=O)(=O)[C@@H]2c3cc4ccccc4cc3CCN3C(=O)OC[C@@]23c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one?
The InChIKey is ZQTYMNURONYADG-XRKRLSELSA-N. The full InChI is InChI=1S/C29H25NO4S/c1-20-11-13-25(14-12-20)35(32,33)27-26-18-22-8-6-5-7-21(22)17-23(26)15-16-30-28(31)34-19-29(27,30)24-9-3-2-4-10-24/h2-14,17-18,27H,15-16,19H2,1H3/t27-,29-/m1/s1.
What are the key properties of (2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one?
(2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one has a molecular weight of 483.59 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-methylphenyl)sulfonyl-3-phenyl-5-oxa-7-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaen-6-one is sourced from PubChem (CID 57343481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).