(1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane

C13H16N4O3S2 — CID 163339965

IUPAC(1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESCN1C[C@@H]2CN(S(=O)(=O)c3cccc4nsnc34)C[C@H](C1)O2
InChIInChI=1S/C13H16N4O3S2/c1-16-5-9-7-17(8-10(6-16)20-9)22(18,19)12-4-2-3-11-13(12)15-21-14-11/h2-4,9-10H,5-8H2,1H3/t9-,10+
InChIKeyPFPCALFVOSQCSA-AOOOYVTPSA-N
MW340.43 g/mol
LogP0.39
Rot. Bonds2

About (1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane

(1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 163339965) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
PubChem CID163339965
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC Name(1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESCN1C[C@@H]2CN(S(=O)(=O)c3cccc4nsnc34)C[C@H](C1)O2
InChIInChI=1S/C13H16N4O3S2/c1-16-5-9-7-17(8-10(6-16)20-9)22(18,19)12-4-2-3-11-13(12)15-21-14-11/h2-4,9-10H,5-8H2,1H3/t9-,10+
InChIKeyPFPCALFVOSQCSA-AOOOYVTPSA-N
XLogP0.39
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
(3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol
CID 131927977
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2-methylmorpholine
CID 46677358
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
4-[[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 99842500
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572
N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737430
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine
CID 103976004
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 63263791
4-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 121197780
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)morpholin-2-yl]methanamine
CID 114398484

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane (CID 163339965) is (1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane is CN1C[C@@H]2CN(S(=O)(=O)c3cccc4nsnc34)C[C@H](C1)O2.
What is the InChIKey of (1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is PFPCALFVOSQCSA-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-16-5-9-7-17(8-10(6-16)20-9)22(18,19)12-4-2-3-11-13(12)15-21-14-11/h2-4,9-10H,5-8H2,1H3/t9-,10+.
What are the key properties of (1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
(1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 340.43 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 163339965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).