(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C16H26N4O4S — CID 110202182

IUPAC(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1cc(S(=O)(=O)N2CCCOCCNC(=O)[C@@H]3CCC[C@@H]32)cn1
InChIInChI=1S/C16H26N4O4S/c1-2-19-12-13(11-18-19)25(22,23)20-8-4-9-24-10-7-17-16(21)14-5-3-6-15(14)20/h11-12,14-15H,2-10H2,1H3,(H,17,21)/t14-,15+/m1/s1
InChIKeyADFKTZFFMJFFGH-CABCVRRESA-N
MW370.48 g/mol
LogP0.60
Rot. Bonds3

About (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110202182) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110202182
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Name(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1cc(S(=O)(=O)N2CCCOCCNC(=O)[C@@H]3CCC[C@@H]32)cn1
InChIInChI=1S/C16H26N4O4S/c1-2-19-12-13(11-18-19)25(22,23)20-8-4-9-24-10-7-17-16(21)14-5-3-6-15(14)20/h11-12,14-15H,2-10H2,1H3,(H,17,21)/t14-,15+/m1/s1
InChIKeyADFKTZFFMJFFGH-CABCVRRESA-N
XLogP0.60
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Rel-(9AR,13AS)-1-[(1-ethyl-1H-pyrazol-4-YL)sulfonyl]tetradecahydro-9H-1,8-benzodiazacycloundecin-9-one
CID 110201266
(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199350
1-[(1-Ethyl-1H-pyrazol-4-YL)sulfonyl]-8-methyl-tetradecahydrocyclopenta[B]1,5-diazacycloundecan-9-one
CID 110199435
3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 97276228
1-[(1-Ethyl-1H-pyrazol-4-YL)sulfonyl]-4-fluoro-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 124079019
3-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-N-(tetrahydrofuran-2-ylmethyl)propanamide
CID 72882408
N-(6-methylheptan-2-yl)-3-(4-sulfamoylpyrazol-1-yl)propanamide
CID 51103318
[2-[(4-Methylcyclohexyl)amino]-2-oxoethyl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
CID 55701701
Methyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate
CID 55999762
N-[(2R)-6-methylheptan-2-yl]-3-(4-sulfamoylpyrazol-1-yl)propanamide
CID 94819302
N-[(2S)-6-methylheptan-2-yl]-3-(4-sulfamoylpyrazol-1-yl)propanamide
CID 94819303
3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 97276227

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110202182) is (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CCn1cc(S(=O)(=O)N2CCCOCCNC(=O)[C@@H]3CCC[C@@H]32)cn1.
What is the InChIKey of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is ADFKTZFFMJFFGH-CABCVRRESA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-2-19-12-13(11-18-19)25(22,23)20-8-4-9-24-10-7-17-16(21)14-5-3-6-15(14)20/h11-12,14-15H,2-10H2,1H3,(H,17,21)/t14-,15+/m1/s1.
What are the key properties of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 370.48 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110202182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).