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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Related Compounds

CID 70675434
CID 70675434
CID 18351336
CID 18351336
CID 57647478
CID 57647478
CID 58603923
CID 58603923
CID 67291936
CID 67291936
CID 68928472
CID 68928472
CID 68934901
CID 68934901
CID 68993747
CID 68993747
CID 69707869
CID 69707869
CID 90726426
CID 90726426
CID 90951840
CID 90951840
CID 138579485
CID 138579485

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).