(1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C16H23N5O2S2 — CID 133115647

IUPAC(1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccc3nsnc3c1)C2
InChIInChI=1S/C16H23N5O2S2/c1-19(2)25(22,23)21-10-13-3-5-14(11-21)20(9-13)8-12-4-6-15-16(7-12)18-24-17-15/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyWTXUSFPSOCCMIY-KBPBESRZSA-N
MW381.53 g/mol
LogP1.39
Rot. Bonds4

About (1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133115647) has the molecular formula C16H23N5O2S2 and a molecular weight of 381.53 g/mol. Its IUPAC name is (1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133115647
Molecular FormulaC16H23N5O2S2
Molecular Weight381.53 g/mol
Exact Mass381.13
IUPAC Name(1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccc3nsnc3c1)C2
InChIInChI=1S/C16H23N5O2S2/c1-19(2)25(22,23)21-10-13-3-5-14(11-21)20(9-13)8-12-4-6-15-16(7-12)18-24-17-15/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyWTXUSFPSOCCMIY-KBPBESRZSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133115647) is (1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is CN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccc3nsnc3c1)C2.
What is the InChIKey of (1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is WTXUSFPSOCCMIY-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23N5O2S2/c1-19(2)25(22,23)21-10-13-3-5-14(11-21)20(9-13)8-12-4-6-15-16(7-12)18-24-17-15/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 381.53 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133115647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).