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

C14H18N4O2S2 — CID 99842500

IUPAC4-[[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole
SMILESCN1CC[C@@H]2CCN(S(=O)(=O)c3cccc4nsnc34)[C@@H]2C1
InChIInChI=1S/C14H18N4O2S2/c1-17-7-5-10-6-8-18(12(10)9-17)22(19,20)13-4-2-3-11-14(13)16-21-15-11/h2-4,10,12H,5-9H2,1H3/t10-,12-/m1/s1
InChIKeyQDZCXGOCKXVRQL-ZYHUDNBSSA-N
MW338.46 g/mol
LogP1.41
Rot. Bonds2

About 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

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 (PubChem CID 99842500) has the molecular formula C14H18N4O2S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole
PubChem CID99842500
Molecular FormulaC14H18N4O2S2
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC Name4-[[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole
SMILESCN1CC[C@@H]2CCN(S(=O)(=O)c3cccc4nsnc34)[C@@H]2C1
InChIInChI=1S/C14H18N4O2S2/c1-17-7-5-10-6-8-18(12(10)9-17)22(19,20)13-4-2-3-11-14(13)16-21-15-11/h2-4,10,12H,5-9H2,1H3/t10-,12-/m1/s1
InChIKeyQDZCXGOCKXVRQL-ZYHUDNBSSA-N
XLogP1.41
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
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1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine
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1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine
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(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
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4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
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(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC[C@@H]2CCN(S(=O)(=O)c3cccc4nsnc34)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is QDZCXGOCKXVRQL-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H18N4O2S2/c1-17-7-5-10-6-8-18(12(10)9-17)22(19,20)13-4-2-3-11-14(13)16-21-15-11/h2-4,10,12H,5-9H2,1H3/t10-,12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 338.46 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99842500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).