N-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide

C18H32N4O4S2 — CID 75393943

IUPACN-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide
SMILESCN(CCCNS(C)(=O)=O)c1cccc2c1CCCN2CCCNS(C)(=O)=O
InChIInChI=1S/C18H32N4O4S2/c1-21(13-6-11-19-27(2,23)24)17-9-4-10-18-16(17)8-5-14-22(18)15-7-12-20-28(3,25)26/h4,9-10,19-20H,5-8,11-15H2,1-3H3
InChIKeyROZZBXRQEGLBIR-UHFFFAOYSA-N
MW432.61 g/mol
LogP0.75
Rot. Bonds11

About N-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide

N-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide (PubChem CID 75393943) has the molecular formula C18H32N4O4S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide
PubChem CID75393943
Molecular FormulaC18H32N4O4S2
Molecular Weight432.61 g/mol
Exact Mass432.19
IUPAC NameN-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide
SMILESCN(CCCNS(C)(=O)=O)c1cccc2c1CCCN2CCCNS(C)(=O)=O
InChIInChI=1S/C18H32N4O4S2/c1-21(13-6-11-19-27(2,23)24)17-9-4-10-18-16(17)8-5-14-22(18)15-7-12-20-28(3,25)26/h4,9-10,19-20H,5-8,11-15H2,1-3H3
InChIKeyROZZBXRQEGLBIR-UHFFFAOYSA-N
XLogP0.75
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide (CID 75393943) is N-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide is CN(CCCNS(C)(=O)=O)c1cccc2c1CCCN2CCCNS(C)(=O)=O.
What is the InChIKey of N-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide?
The InChIKey is ROZZBXRQEGLBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O4S2/c1-21(13-6-11-19-27(2,23)24)17-9-4-10-18-16(17)8-5-14-22(18)15-7-12-20-28(3,25)26/h4,9-10,19-20H,5-8,11-15H2,1-3H3.
What are the key properties of N-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide?
N-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide has a molecular weight of 432.61 g/mol, XLogP of 0.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[3-(methanesulfonamido)propyl-methylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]methanesulfonamide is sourced from PubChem (CID 75393943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).