(1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C15H28N2O3S — CID 110199334

IUPAC(1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCCS(=O)(=O)N1CCCCCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C15H28N2O3S/c1-2-12-21(19,20)17-11-6-4-3-5-10-16-15(18)13-8-7-9-14(13)17/h13-14H,2-12H2,1H3,(H,16,18)/t13-,14+/m1/s1
InChIKeyZEAUXMPGNXROGG-KGLIPLIRSA-N
MW316.47 g/mol
LogP1.89
Rot. Bonds3

About (1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199334) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is (1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199334
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name(1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCCS(=O)(=O)N1CCCCCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C15H28N2O3S/c1-2-12-21(19,20)17-11-6-4-3-5-10-16-15(18)13-8-7-9-14(13)17/h13-14H,2-12H2,1H3,(H,16,18)/t13-,14+/m1/s1
InChIKeyZEAUXMPGNXROGG-KGLIPLIRSA-N
XLogP1.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199334) is (1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CCCS(=O)(=O)N1CCCCCCNC(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is ZEAUXMPGNXROGG-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-2-12-21(19,20)17-11-6-4-3-5-10-16-15(18)13-8-7-9-14(13)17/h13-14H,2-12H2,1H3,(H,16,18)/t13-,14+/m1/s1.
What are the key properties of (1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 316.47 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-propylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).