4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride

C26H29ClN4O3S — CID 18367125

IUPAC4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)N2CC(C)Cc3cc(NS(=O)(=O)c4ccccc4)ccc32)cc1
InChIInChI=1S/C26H28N4O3S.ClH/c1-18-15-21-16-22(29-34(32,33)23-5-3-2-4-6-23)12-13-24(21)30(17-18)25(31)14-9-19-7-10-20(11-8-19)26(27)28;/h2-8,10-13,16,18,29H,9,14-15,17H2,1H3,(H3,27,28);1H
InChIKeyKIMDQSFLILYNRH-UHFFFAOYSA-N
MW513.06 g/mol
LogP4.35
Rot. Bonds7

About 4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride

4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride (PubChem CID 18367125) has the molecular formula C26H29ClN4O3S and a molecular weight of 513.06 g/mol. Its IUPAC name is 4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
PubChem CID18367125
Molecular FormulaC26H29ClN4O3S
Molecular Weight513.06 g/mol
Exact Mass512.16
IUPAC Name4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)N2CC(C)Cc3cc(NS(=O)(=O)c4ccccc4)ccc32)cc1
InChIInChI=1S/C26H28N4O3S.ClH/c1-18-15-21-16-22(29-34(32,33)23-5-3-2-4-6-23)12-13-24(21)30(17-18)25(31)14-9-19-7-10-20(11-8-19)26(27)28;/h2-8,10-13,16,18,29H,9,14-15,17H2,1H3,(H3,27,28);1H
InChIKeyKIMDQSFLILYNRH-UHFFFAOYSA-N
XLogP4.35
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.06
LogP ≤ 54.35
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-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride (CID 18367125) is 4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCC(=O)N2CC(C)Cc3cc(NS(=O)(=O)c4ccccc4)ccc32)cc1.
What is the InChIKey of 4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride?
The InChIKey is KIMDQSFLILYNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S.ClH/c1-18-15-21-16-22(29-34(32,33)23-5-3-2-4-6-23)12-13-24(21)30(17-18)25(31)14-9-19-7-10-20(11-8-19)26(27)28;/h2-8,10-13,16,18,29H,9,14-15,17H2,1H3,(H3,27,28);1H.
What are the key properties of 4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride?
4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride has a molecular weight of 513.06 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 18367125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).