N-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

C25H24N2O4S — CID 86988974

IUPACN-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(NC1COc2ccccc2C1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C25H24N2O4S/c28-25(26-22-14-19-7-3-4-11-24(19)31-17-22)20-9-5-10-23(15-20)32(29,30)27-13-12-18-6-1-2-8-21(18)16-27/h1-11,15,22H,12-14,16-17H2,(H,26,28)
InChIKeyDWXJTZXJKZHKJO-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.17
Rot. Bonds4

About N-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

N-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (PubChem CID 86988974) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
PubChem CID86988974
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC NameN-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(NC1COc2ccccc2C1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C25H24N2O4S/c28-25(26-22-14-19-7-3-4-11-24(19)31-17-22)20-9-5-10-23(15-20)32(29,30)27-13-12-18-6-1-2-8-21(18)16-27/h1-11,15,22H,12-14,16-17H2,(H,26,28)
InChIKeyDWXJTZXJKZHKJO-UHFFFAOYSA-N
XLogP3.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 55340973
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 93499192
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
CID 30841105
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 26907244
N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 39753707
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
CID 55958214
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 98301719
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 51145477

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (CID 86988974) is N-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is O=C(NC1COc2ccccc2C1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The InChIKey is DWXJTZXJKZHKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c28-25(26-22-14-19-7-3-4-11-24(19)31-17-22)20-9-5-10-23(15-20)32(29,30)27-13-12-18-6-1-2-8-21(18)16-27/h1-11,15,22H,12-14,16-17H2,(H,26,28).
What are the key properties of N-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
N-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide has a molecular weight of 448.54 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is sourced from PubChem (CID 86988974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).