N-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide

C18H17F2N3O2S — CID 70696122

IUPACN-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(N)ncc3c2)c1F
InChIInChI=1S/C18H17F2N3O2S/c1-2-7-26(24,25)23-15-6-5-14(19)17(18(15)20)12-4-3-11-9-16(21)22-10-13(11)8-12/h3-6,8-10,23H,2,7H2,1H3,(H2,21,22)
InChIKeyARJQWXGFNXYBIQ-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.91
Rot. Bonds5

About N-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 70696122) has the molecular formula C18H17F2N3O2S and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID70696122
Molecular FormulaC18H17F2N3O2S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC NameN-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(N)ncc3c2)c1F
InChIInChI=1S/C18H17F2N3O2S/c1-2-7-26(24,25)23-15-6-5-14(19)17(18(15)20)12-4-3-11-9-16(21)22-10-13(11)8-12/h3-6,8-10,23H,2,7H2,1H3,(H2,21,22)
InChIKeyARJQWXGFNXYBIQ-UHFFFAOYSA-N
XLogP3.91
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Guanidino-7-phenylsulphamoylisoquinoline
CID 16658631
(S)-methyl-1-(7-(2,6-difluoro-3-(propylsulfonamido)phenyl)isoquinolin-3-ylamino)propan-2-ylcarbamate
CID 73425627
methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate
CID 73425728
1-[5-(3-Aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea
CID 162643495
(E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 10323469
(E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 44304983
2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 90314172
US10071998, Example 8
CID 122435132
US10071998, Example 6
CID 136214429
(Z)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 22458381
7-(4-Fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine
CID 44527377
7-(3-Fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine
CID 44527378

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide (CID 70696122) is N-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(N)ncc3c2)c1F.
What is the InChIKey of N-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is ARJQWXGFNXYBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2S/c1-2-7-26(24,25)23-15-6-5-14(19)17(18(15)20)12-4-3-11-9-16(21)22-10-13(11)8-12/h3-6,8-10,23H,2,7H2,1H3,(H2,21,22).
What are the key properties of N-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 377.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoisoquinolin-7-yl)-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 70696122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).