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

C19H24N2O2S — CID 98163684

IUPACN-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN2C[C@]34C=CC=C[C@@]3(CCCC4)C2)cc1
InChIInChI=1S/C19H24N2O2S/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/h2-3,6-11,20H,4-5,12-15H2,1H3/t18-,19-/m1/s1
InChIKeyVBYSAPXPQGHFST-RTBURBONSA-N
MW344.48 g/mol
LogP3.18
Rot. Bonds3

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

N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide (PubChem CID 98163684) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide
PubChem CID98163684
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC NameN-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN2C[C@]34C=CC=C[C@@]3(CCCC4)C2)cc1
InChIInChI=1S/C19H24N2O2S/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/h2-3,6-11,20H,4-5,12-15H2,1H3/t18-,19-/m1/s1
InChIKeyVBYSAPXPQGHFST-RTBURBONSA-N
XLogP3.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide (CID 98163684) is N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NN2C[C@]34C=CC=C[C@@]3(CCCC4)C2)cc1.
What is the InChIKey of N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide?
The InChIKey is VBYSAPXPQGHFST-RTBURBONSA-N. The full InChI is InChI=1S/C19H24N2O2S/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/h2-3,6-11,20H,4-5,12-15H2,1H3/t18-,19-/m1/s1.
What are the key properties of N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide?
N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide has a molecular weight of 344.48 g/mol, XLogP of 3.18, 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]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 98163684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).