3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide

C30H26N4O3S — CID 54484965

IUPAC3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
SMILESNc1nc(CC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)cc2ccccc12
InChIInChI=1S/C30H26N4O3S/c31-29-26-12-5-4-10-22(26)18-24(33-29)19-27(20-8-2-1-3-9-20)30(35)34-23-16-14-21(15-17-23)25-11-6-7-13-28(25)38(32,36)37/h1-18,27H,19H2,(H2,31,33)(H,34,35)(H2,32,36,37)
InChIKeyXRQQWXRPYNTELW-UHFFFAOYSA-N
MW522.63 g/mol
LogP5.10
Rot. Bonds7

About 3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide

3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide (PubChem CID 54484965) has the molecular formula C30H26N4O3S and a molecular weight of 522.63 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
PubChem CID54484965
Molecular FormulaC30H26N4O3S
Molecular Weight522.63 g/mol
Exact Mass522.17
IUPAC Name3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
SMILESNc1nc(CC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)cc2ccccc12
InChIInChI=1S/C30H26N4O3S/c31-29-26-12-5-4-10-22(26)18-24(33-29)19-27(20-8-2-1-3-9-20)30(35)34-23-16-14-21(15-17-23)25-11-6-7-13-28(25)38(32,36)37/h1-18,27H,19H2,(H2,31,33)(H,34,35)(H2,32,36,37)
InChIKeyXRQQWXRPYNTELW-UHFFFAOYSA-N
XLogP5.10
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide?
The IUPAC name of 3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide (CID 54484965) is 3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide.
What is the SMILES notation for 3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide?
The canonical SMILES for 3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide is Nc1nc(CC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)cc2ccccc12.
What is the InChIKey of 3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide?
The InChIKey is XRQQWXRPYNTELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3S/c31-29-26-12-5-4-10-22(26)18-24(33-29)19-27(20-8-2-1-3-9-20)30(35)34-23-16-14-21(15-17-23)25-11-6-7-13-28(25)38(32,36)37/h1-18,27H,19H2,(H2,31,33)(H,34,35)(H2,32,36,37).
What are the key properties of 3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide?
3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide has a molecular weight of 522.63 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide is sourced from PubChem (CID 54484965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).