(1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide

C13H25N3O4S — CID 110202175

IUPAC(1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCCOCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C13H25N3O4S/c1-15(2)21(18,19)16-8-4-9-20-10-7-14-13(17)11-5-3-6-12(11)16/h11-12H,3-10H2,1-2H3,(H,14,17)/t11-,12+/m1/s1
InChIKeyBVKBHMGTBAWBCR-NEPJUHHUSA-N
MW319.43 g/mol
LogP-0.20
Rot. Bonds2

About (1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide

(1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide (PubChem CID 110202175) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is (1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide.

Molecular Properties

Compound Name(1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide
PubChem CID110202175
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Name(1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCCOCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C13H25N3O4S/c1-15(2)21(18,19)16-8-4-9-20-10-7-14-13(17)11-5-3-6-12(11)16/h11-12H,3-10H2,1-2H3,(H,14,17)/t11-,12+/m1/s1
InChIKeyBVKBHMGTBAWBCR-NEPJUHHUSA-N
XLogP-0.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide?
The IUPAC name of (1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide (CID 110202175) is (1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide.
What is the SMILES notation for (1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide?
The canonical SMILES for (1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide is CN(C)S(=O)(=O)N1CCCOCCNC(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide?
The InChIKey is BVKBHMGTBAWBCR-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-15(2)21(18,19)16-8-4-9-20-10-7-14-13(17)11-5-3-6-12(11)16/h11-12H,3-10H2,1-2H3,(H,14,17)/t11-,12+/m1/s1.
What are the key properties of (1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide?
(1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide has a molecular weight of 319.43 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-N,N-dimethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-sulfonamide is sourced from PubChem (CID 110202175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).