4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide

C25H26N4O3S — CID 18367137

IUPAC4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)cc1
InChIInChI=1S/C25H26N4O3S/c26-25(27)19-11-8-18(9-12-19)10-15-24(30)29-16-4-5-20-17-22(13-14-23(20)29)33(31,32)28-21-6-2-1-3-7-21/h1-3,6-9,11-14,17,28H,4-5,10,15-16H2,(H3,26,27)
InChIKeyCGHPYTQEXYPXON-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.68
Rot. Bonds7

About 4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide

4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide (PubChem CID 18367137) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
PubChem CID18367137
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)cc1
InChIInChI=1S/C25H26N4O3S/c26-25(27)19-11-8-18(9-12-19)10-15-24(30)29-16-4-5-20-17-22(13-14-23(20)29)33(31,32)28-21-6-2-1-3-7-21/h1-3,6-9,11-14,17,28H,4-5,10,15-16H2,(H3,26,27)
InChIKeyCGHPYTQEXYPXON-UHFFFAOYSA-N
XLogP3.68
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 18366975
N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide
CID 18366979
4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
CID 18366878
4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide
CID 18366877
4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride
CID 18367148
benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium
CID 54523027
4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 18366987
4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 18367125
ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate
CID 70239232
2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid
CID 18367076
1-benzoyl-N-phenyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17247797
ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride
CID 18367191

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide?
The IUPAC name of 4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide (CID 18367137) is 4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide.
What is the SMILES notation for 4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide?
The canonical SMILES for 4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)cc1.
What is the InChIKey of 4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide?
The InChIKey is CGHPYTQEXYPXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c26-25(27)19-11-8-18(9-12-19)10-15-24(30)29-16-4-5-20-17-22(13-14-23(20)29)33(31,32)28-21-6-2-1-3-7-21/h1-3,6-9,11-14,17,28H,4-5,10,15-16H2,(H3,26,27).
What are the key properties of 4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide?
4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide has a molecular weight of 462.58 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide is sourced from PubChem (CID 18367137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).