N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide

C19H22FN3O3S — CID 120881058

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)Nc2ccc3c(c2F)CCNC3)c1
InChIInChI=1S/C19H22FN3O3S/c1-2-10-27(25,26)23-15-5-3-4-13(11-15)19(24)22-17-7-6-14-12-21-9-8-16(14)18(17)20/h3-7,11,21,23H,2,8-10,12H2,1H3,(H,22,24)
InChIKeyDXOCYVPYQRMSTC-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.88
Rot. Bonds6

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide (PubChem CID 120881058) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide
PubChem CID120881058
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)Nc2ccc3c(c2F)CCNC3)c1
InChIInChI=1S/C19H22FN3O3S/c1-2-10-27(25,26)23-15-5-3-4-13(11-15)19(24)22-17-7-6-14-12-21-9-8-16(14)18(17)20/h3-7,11,21,23H,2,8-10,12H2,1H3,(H,22,24)
InChIKeyDXOCYVPYQRMSTC-UHFFFAOYSA-N
XLogP2.88
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide (CID 120881058) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1cccc(C(=O)Nc2ccc3c(c2F)CCNC3)c1.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide?
The InChIKey is DXOCYVPYQRMSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-2-10-27(25,26)23-15-5-3-4-13(11-15)19(24)22-17-7-6-14-12-21-9-8-16(14)18(17)20/h3-7,11,21,23H,2,8-10,12H2,1H3,(H,22,24).
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide has a molecular weight of 391.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 120881058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).