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

C17H28N4O3S — CID 110199350

IUPAC(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1cc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3CCC[C@@H]32)cn1
InChIInChI=1S/C17H28N4O3S/c1-2-20-13-14(12-19-20)25(23,24)21-11-6-4-3-5-10-18-17(22)15-8-7-9-16(15)21/h12-13,15-16H,2-11H2,1H3,(H,18,22)/t15-,16+/m1/s1
InChIKeyGIHDDYJRCXHJCZ-CVEARBPZSA-N
MW368.50 g/mol
LogP1.75
Rot. Bonds3

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

(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199350) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199350
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1cc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3CCC[C@@H]32)cn1
InChIInChI=1S/C17H28N4O3S/c1-2-20-13-14(12-19-20)25(23,24)21-11-6-4-3-5-10-18-17(22)15-8-7-9-16(15)21/h12-13,15-16H,2-11H2,1H3,(H,18,22)/t15-,16+/m1/s1
InChIKeyGIHDDYJRCXHJCZ-CVEARBPZSA-N
XLogP1.75
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199350) is (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CCn1cc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3CCC[C@@H]32)cn1.
What is the InChIKey of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is GIHDDYJRCXHJCZ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-2-20-13-14(12-19-20)25(23,24)21-11-6-4-3-5-10-18-17(22)15-8-7-9-16(15)21/h12-13,15-16H,2-11H2,1H3,(H,18,22)/t15-,16+/m1/s1.
What are the key properties of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 368.50 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).