4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide

C17H16N2O3S — CID 100751629

IUPAC4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NC[C@H]2Cc3ccccc3CO2)cc1
InChIInChI=1S/C17H16N2O3S/c18-10-13-5-7-17(8-6-13)23(20,21)19-11-16-9-14-3-1-2-4-15(14)12-22-16/h1-8,16,19H,9,11-12H2/t16-/m1/s1
InChIKeyAUBKKPVRUSCLNX-MRXNPFEDSA-N
MW328.39 g/mol
LogP1.98
Rot. Bonds4

About 4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide

4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide (PubChem CID 100751629) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide
PubChem CID100751629
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NC[C@H]2Cc3ccccc3CO2)cc1
InChIInChI=1S/C17H16N2O3S/c18-10-13-5-7-17(8-6-13)23(20,21)19-11-16-9-14-3-1-2-4-15(14)12-22-16/h1-8,16,19H,9,11-12H2/t16-/m1/s1
InChIKeyAUBKKPVRUSCLNX-MRXNPFEDSA-N
XLogP1.98
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide (CID 100751629) is 4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NC[C@H]2Cc3ccccc3CO2)cc1.
What is the InChIKey of 4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide?
The InChIKey is AUBKKPVRUSCLNX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16N2O3S/c18-10-13-5-7-17(8-6-13)23(20,21)19-11-16-9-14-3-1-2-4-15(14)12-22-16/h1-8,16,19H,9,11-12H2/t16-/m1/s1.
What are the key properties of 4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide?
4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide has a molecular weight of 328.39 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 100751629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).