(3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one

C25H36N4O4S — CID 133067665

IUPAC(3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
SMILESCCn1nc(C)c(S(=O)(=O)N2CCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)c1C
InChIInChI=1S/C25H36N4O4S/c1-5-28-19(3)24(18(2)26-28)34(31,32)29-17-11-10-16-27(4)25(30)20-12-6-8-14-22(20)33-23-15-9-7-13-21(23)29/h6,8,12,14,21,23H,5,7,9-11,13,15-17H2,1-4H3/t21-,23+/m1/s1
InChIKeyPHHLGSPSKLJMLQ-GGAORHGYSA-N
MW488.65 g/mol
LogP3.77
Rot. Bonds3

About (3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one

(3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one (PubChem CID 133067665) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is (3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one.

Molecular Properties

Compound Name(3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
PubChem CID133067665
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Name(3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
SMILESCCn1nc(C)c(S(=O)(=O)N2CCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)c1C
InChIInChI=1S/C25H36N4O4S/c1-5-28-19(3)24(18(2)26-28)34(31,32)29-17-11-10-16-27(4)25(30)20-12-6-8-14-22(20)33-23-15-9-7-13-21(23)29/h6,8,12,14,21,23H,5,7,9-11,13,15-17H2,1-4H3/t21-,23+/m1/s1
InChIKeyPHHLGSPSKLJMLQ-GGAORHGYSA-N
XLogP3.77
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The IUPAC name of (3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one (CID 133067665) is (3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one.
What is the SMILES notation for (3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The canonical SMILES for (3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one is CCn1nc(C)c(S(=O)(=O)N2CCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)c1C.
What is the InChIKey of (3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The InChIKey is PHHLGSPSKLJMLQ-GGAORHGYSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-5-28-19(3)24(18(2)26-28)34(31,32)29-17-11-10-16-27(4)25(30)20-12-6-8-14-22(20)33-23-15-9-7-13-21(23)29/h6,8,12,14,21,23H,5,7,9-11,13,15-17H2,1-4H3/t21-,23+/m1/s1.
What are the key properties of (3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
(3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one has a molecular weight of 488.65 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one is sourced from PubChem (CID 133067665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).