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

C12H17N3O2S2 — CID 98206911

IUPAC(1S,6R)-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+/m1/s1
InChIKeyZXLSLVGLYNKXTC-PWSUYJOCSA-N
MW299.42 g/mol
LogP1.89
Rot. Bonds3

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

(1S,6R)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide (PubChem CID 98206911) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is (1S,6R)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide.

Molecular Properties

Compound Name(1S,6R)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide
PubChem CID98206911
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name(1S,6R)-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+/m1/s1
InChIKeyZXLSLVGLYNKXTC-PWSUYJOCSA-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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Related Compounds

5-(3-aminoprop-1-enyl)-N-cyclopentylcyclohexa-1,5-diene-1-sulfonamide
CID 90890370
(3E,5Z)-N-cyclohexylocta-3,5-diene-4-sulfonamide
CID 143113200
N-cyclohexyl-2-methylcyclohexa-1,5-diene-1-sulfonamide
CID 143467549
N-cyclohexyl-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide
CID 71702026
(1S,6S)-N-cyclohexyl-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide
CID 98206912
(1R,6R)-N-cyclohexyl-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide
CID 98206913
(1R,6S)-N-cyclohexyl-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide
CID 98206914
N-cyclohexylcyclopenta-2,4-diene-1-sulfonamide
CID 129653153

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide?
The IUPAC name of (1S,6R)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide (CID 98206911) is (1S,6R)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide.
What is the SMILES notation for (1S,6R)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide?
The canonical SMILES for (1S,6R)-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 (1S,6R)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide?
The InChIKey is ZXLSLVGLYNKXTC-PWSUYJOCSA-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+/m1/s1.
What are the key properties of (1S,6R)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide?
(1S,6R)-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 (1S,6R)-N-cyclohexyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-2,4,7,8-tetraene-2-sulfonamide is sourced from PubChem (CID 98206911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).