N-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide

C30H34N2O4S — CID 142561599

IUPACN-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide
SMILESCC(C)c1cc(-c2ccc3occc3c2)cc2c1CC(NS(=O)(=O)c1ccc(CN(C)C)cc1)OC2C
InChIInChI=1S/C30H34N2O4S/c1-19(2)26-15-24(22-8-11-29-23(14-22)12-13-35-29)16-27-20(3)36-30(17-28(26)27)31-37(33,34)25-9-6-21(7-10-25)18-32(4)5/h6-16,19-20,30-31H,17-18H2,1-5H3
InChIKeyGPORCLZBYLXYSR-UHFFFAOYSA-N
MW518.68 g/mol
LogP6.22
Rot. Bonds7

About N-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide

N-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide (PubChem CID 142561599) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is N-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide
PubChem CID142561599
Molecular FormulaC30H34N2O4S
Molecular Weight518.68 g/mol
Exact Mass518.22
IUPAC NameN-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide
SMILESCC(C)c1cc(-c2ccc3occc3c2)cc2c1CC(NS(=O)(=O)c1ccc(CN(C)C)cc1)OC2C
InChIInChI=1S/C30H34N2O4S/c1-19(2)26-15-24(22-8-11-29-23(14-22)12-13-35-29)16-27-20(3)36-30(17-28(26)27)31-37(33,34)25-9-6-21(7-10-25)18-32(4)5/h6-16,19-20,30-31H,17-18H2,1-5H3
InChIKeyGPORCLZBYLXYSR-UHFFFAOYSA-N
XLogP6.22
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide?
The IUPAC name of N-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide (CID 142561599) is N-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide.
What is the SMILES notation for N-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide?
The canonical SMILES for N-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide is CC(C)c1cc(-c2ccc3occc3c2)cc2c1CC(NS(=O)(=O)c1ccc(CN(C)C)cc1)OC2C.
What is the InChIKey of N-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide?
The InChIKey is GPORCLZBYLXYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-19(2)26-15-24(22-8-11-29-23(14-22)12-13-35-29)16-27-20(3)36-30(17-28(26)27)31-37(33,34)25-9-6-21(7-10-25)18-32(4)5/h6-16,19-20,30-31H,17-18H2,1-5H3.
What are the key properties of N-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide?
N-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide has a molecular weight of 518.68 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-benzofuran-5-yl)-1-methyl-5-propan-2-yl-3,4-dihydro-1H-isochromen-3-yl]-4-[(dimethylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 142561599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).