4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride

C22H29ClN4O3S — CID 18367148

IUPAC4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)C(C)C)ccc32)cc1
InChIInChI=1S/C22H28N4O3S.ClH/c1-15(2)30(28,29)25-19-10-11-20-18(14-19)4-3-13-26(20)21(27)12-7-16-5-8-17(9-6-16)22(23)24;/h5-6,8-11,14-15,25H,3-4,7,12-13H2,1-2H3,(H3,23,24);1H
InChIKeyKXEUIIQTRPIOFD-UHFFFAOYSA-N
MW465.02 g/mol
LogP3.45
Rot. Bonds7

About 4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride

4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride (PubChem CID 18367148) has the molecular formula C22H29ClN4O3S and a molecular weight of 465.02 g/mol. Its IUPAC name is 4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride
PubChem CID18367148
Molecular FormulaC22H29ClN4O3S
Molecular Weight465.02 g/mol
Exact Mass464.16
IUPAC Name4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)C(C)C)ccc32)cc1
InChIInChI=1S/C22H28N4O3S.ClH/c1-15(2)30(28,29)25-19-10-11-20-18(14-19)4-3-13-26(20)21(27)12-7-16-5-8-17(9-6-16)22(23)24;/h5-6,8-11,14-15,25H,3-4,7,12-13H2,1-2H3,(H3,23,24);1H
InChIKeyKXEUIIQTRPIOFD-UHFFFAOYSA-N
XLogP3.45
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride (CID 18367148) is 4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)C(C)C)ccc32)cc1.
What is the InChIKey of 4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride?
The InChIKey is KXEUIIQTRPIOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S.ClH/c1-15(2)30(28,29)25-19-10-11-20-18(14-19)4-3-13-26(20)21(27)12-7-16-5-8-17(9-6-16)22(23)24;/h5-6,8-11,14-15,25H,3-4,7,12-13H2,1-2H3,(H3,23,24);1H.
What are the key properties of 4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride?
4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride has a molecular weight of 465.02 g/mol, XLogP of 3.45, 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-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 18367148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).