(1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide

C12H17N3O2S2 — CID 98206914

IUPAC(1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide
SMILESO=S(=O)(NC1CCCCC1)C1=CC=C[C@@H]2N=S=N[C@@H]12
InChIInChI=1S/C12H17N3O2S2/c16-19(17,15-9-5-2-1-3-6-9)11-8-4-7-10-12(11)14-18-13-10/h4,7-10,12,15H,1-3,5-6H2/t10-,12+/m0/s1
InChIKeyZXLSLVGLYNKXTC-CMPLNLGQSA-N
MW299.42 g/mol
LogP1.89
Rot. Bonds3

About (1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide

(1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide (PubChem CID 98206914) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is (1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide.

Molecular Properties

Compound Name(1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide
PubChem CID98206914
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name(1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide
SMILESO=S(=O)(NC1CCCCC1)C1=CC=C[C@@H]2N=S=N[C@@H]12
InChIInChI=1S/C12H17N3O2S2/c16-19(17,15-9-5-2-1-3-6-9)11-8-4-7-10-12(11)14-18-13-10/h4,7-10,12,15H,1-3,5-6H2/t10-,12+/m0/s1
InChIKeyZXLSLVGLYNKXTC-CMPLNLGQSA-N
XLogP1.89
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide?
The IUPAC name of (1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide (CID 98206914) is (1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide.
What is the SMILES notation for (1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide?
The canonical SMILES for (1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide is O=S(=O)(NC1CCCCC1)C1=CC=C[C@@H]2N=S=N[C@@H]12.
What is the InChIKey of (1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide?
The InChIKey is ZXLSLVGLYNKXTC-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c16-19(17,15-9-5-2-1-3-6-9)11-8-4-7-10-12(11)14-18-13-10/h4,7-10,12,15H,1-3,5-6H2/t10-,12+/m0/s1.
What are the key properties of (1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide?
(1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide has a molecular weight of 299.42 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide is sourced from PubChem (CID 98206914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).