3-(1-aminoisoquinolin-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide

C30H26N4O3S — CID 54112183

IUPAC3-(1-aminoisoquinolin-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
SMILESNc1nccc2ccc(CC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c3ccccc3)cc12
InChIInChI=1S/C30H26N4O3S/c31-29-26-18-20(10-11-23(26)16-17-33-29)19-27(21-6-2-1-3-7-21)30(35)34-24-14-12-22(13-15-24)25-8-4-5-9-28(25)38(32,36)37/h1-18,27H,19H2,(H2,31,33)(H,34,35)(H2,32,36,37)
InChIKeyNHWVECUSCYEZHJ-UHFFFAOYSA-N
MW522.63 g/mol
LogP5.10
Rot. Bonds7

About 3-(1-aminoisoquinolin-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide

3-(1-aminoisoquinolin-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide (PubChem CID 54112183) has the molecular formula C30H26N4O3S and a molecular weight of 522.63 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
PubChem CID54112183
Molecular FormulaC30H26N4O3S
Molecular Weight522.63 g/mol
Exact Mass522.17
IUPAC Name3-(1-aminoisoquinolin-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
SMILESNc1nccc2ccc(CC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c3ccccc3)cc12
InChIInChI=1S/C30H26N4O3S/c31-29-26-18-20(10-11-23(26)16-17-33-29)19-27(21-6-2-1-3-7-21)30(35)34-24-14-12-22(13-15-24)25-8-4-5-9-28(25)38(32,36)37/h1-18,27H,19H2,(H2,31,33)(H,34,35)(H2,32,36,37)
InChIKeyNHWVECUSCYEZHJ-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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Related Compounds

3-(1-aminoisoquinolin-3-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 54484965
2-(1-aminoisoquinolin-7-yl)oxy-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10114682
2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 23646208
3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 10211756
N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide
CID 24797842
4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide
CID 11518547
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
3-(1-aminoisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118257012
N-(4-ethylphenyl)-2-phenylbutanamide
CID 2905197
2-phenyl-3-pyridin-2-yl-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
CID 110628941
3-isoquinolin-7-yl-N-[4-(2-sulfamoylphenyl)phenyl]triazole-4-carboxamide
CID 10140079
N-[(1S,2R)-3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylcyclohexa-1,5-diene-1-carboxamide
CID 70308628

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide?
The IUPAC name of 3-(1-aminoisoquinolin-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide (CID 54112183) is 3-(1-aminoisoquinolin-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide.
What is the SMILES notation for 3-(1-aminoisoquinolin-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide?
The canonical SMILES for 3-(1-aminoisoquinolin-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide is Nc1nccc2ccc(CC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c3ccccc3)cc12.
What is the InChIKey of 3-(1-aminoisoquinolin-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide?
The InChIKey is NHWVECUSCYEZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3S/c31-29-26-18-20(10-11-23(26)16-17-33-29)19-27(21-6-2-1-3-7-21)30(35)34-24-14-12-22(13-15-24)25-8-4-5-9-28(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-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide?
3-(1-aminoisoquinolin-7-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-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide is sourced from PubChem (CID 54112183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).