N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide

C19H26N2O2S — CID 98163683

IUPACN-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN2C[C@]34C=CCC[C@@]3(CCCC4)C2)cc1
InChIInChI=1S/C19H26N2O2S/c1-16-6-8-17(9-7-16)24(22,23)20-21-14-18-10-2-3-11-19(18,15-21)13-5-4-12-18/h2,6-10,20H,3-5,11-15H2,1H3/t18-,19-/m1/s1
InChIKeyKWPKBXJUTHADDU-RTBURBONSA-N
MW346.50 g/mol
LogP3.40
Rot. Bonds3

About N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide

N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide (PubChem CID 98163683) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide
PubChem CID98163683
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC NameN-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN2C[C@]34C=CCC[C@@]3(CCCC4)C2)cc1
InChIInChI=1S/C19H26N2O2S/c1-16-6-8-17(9-7-16)24(22,23)20-21-14-18-10-2-3-11-19(18,15-21)13-5-4-12-18/h2,6-10,20H,3-5,11-15H2,1H3/t18-,19-/m1/s1
InChIKeyKWPKBXJUTHADDU-RTBURBONSA-N
XLogP3.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl)-4-methylbenzenesulfonamide
CID 90482414
N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide
CID 98163684
4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide
CID 134983474
N-[(1-aminocyclohexyl)methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 71757234
N-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylbenzenesulfonamide
CID 10378936
4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide
CID 6368598
4-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 42269303
N-cyclopent-2-en-1-yl-4-methylbenzenesulfonamide
CID 11183983
4-methyl-N-(4-methyl-2-methylidene-1-trimethylsilyl-7-azabicyclo[2.2.1]heptan-7-yl)benzenesulfonamide
CID 5242559
(4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
CID 11738296
4-methyl-N-oxidobenzenesulfonamide
CID 141387140
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609

Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide (CID 98163683) is N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NN2C[C@]34C=CCC[C@@]3(CCCC4)C2)cc1.
What is the InChIKey of N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide?
The InChIKey is KWPKBXJUTHADDU-RTBURBONSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-16-6-8-17(9-7-16)24(22,23)20-21-14-18-10-2-3-11-19(18,15-21)13-5-4-12-18/h2,6-10,20H,3-5,11-15H2,1H3/t18-,19-/m1/s1.
What are the key properties of N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide?
N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide has a molecular weight of 346.50 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 98163683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).