(1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol

C22H28N2O4S — CID 11668846

IUPAC(1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)c3ccccc3)CC1)O[C@H]2CN
InChIInChI=1S/C22H28N2O4S/c1-15-7-8-18-19(22(15)25)13-20(28-21(18)14-23)16-9-11-24(12-10-16)29(26,27)17-5-3-2-4-6-17/h2-8,16,20-21,25H,9-14,23H2,1H3/t20-,21-/m0/s1
InChIKeyISZDRKXEFUPQGJ-SFTDATJTSA-N
MW416.54 g/mol
LogP2.74
Rot. Bonds4

About (1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol

(1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11668846) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11668846
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)c3ccccc3)CC1)O[C@H]2CN
InChIInChI=1S/C22H28N2O4S/c1-15-7-8-18-19(22(15)25)13-20(28-21(18)14-23)16-9-11-24(12-10-16)29(26,27)17-5-3-2-4-6-17/h2-8,16,20-21,25H,9-14,23H2,1H3/t20-,21-/m0/s1
InChIKeyISZDRKXEFUPQGJ-SFTDATJTSA-N
XLogP2.74
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol (CID 11668846) is (1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)c3ccccc3)CC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is ISZDRKXEFUPQGJ-SFTDATJTSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-15-7-8-18-19(22(15)25)13-20(28-21(18)14-23)16-9-11-24(12-10-16)29(26,27)17-5-3-2-4-6-17/h2-8,16,20-21,25H,9-14,23H2,1H3/t20-,21-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 416.54 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-3-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11668846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).