N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide

C21H27N3O4S — CID 46275060

IUPACN-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)N1CCCC2CCCCC21
InChIInChI=1S/C21H27N3O4S/c25-20-10-7-16-14-17(8-9-18(16)23-20)29(27,28)22-12-11-21(26)24-13-3-5-15-4-1-2-6-19(15)24/h7-10,14-15,19,22H,1-6,11-13H2,(H,23,25)
InChIKeyWYYJZKFHHNXXBN-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.38
Rot. Bonds5

About N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide

N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide (PubChem CID 46275060) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide
PubChem CID46275060
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)N1CCCC2CCCCC21
InChIInChI=1S/C21H27N3O4S/c25-20-10-7-16-14-17(8-9-18(16)23-20)29(27,28)22-12-11-21(26)24-13-3-5-15-4-1-2-6-19(15)24/h7-10,14-15,19,22H,1-6,11-13H2,(H,23,25)
InChIKeyWYYJZKFHHNXXBN-UHFFFAOYSA-N
XLogP2.38
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-cyclohexyl-3-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]propanamide
CID 46275014
N-(2-methylcyclohexyl)-3-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]propanamide
CID 46275051
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide
CID 46275029
(2S)-1-[3-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366041
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]naphthalene-2-sulfonamide
CID 119633298
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide
CID 46361480
N-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]naphthalene-2-sulfonamide
CID 119468452
N-(2-fluorophenyl)-3-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]propanamide
CID 46275018
N-[3-oxo-3-[2-(2-phenylethyl)pyrrolidin-1-yl]propyl]naphthalene-2-sulfonamide
CID 55925214
N-(3-fluorophenyl)-3-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]propanamide
CID 126459076
N-cyclopentyl-1-[(2-oxo-1H-quinolin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22549885
2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinoline-6-sulfonamide
CID 22548573

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide?
The IUPAC name of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide (CID 46275060) is N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide.
What is the SMILES notation for N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide?
The canonical SMILES for N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide is O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)N1CCCC2CCCCC21.
What is the InChIKey of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide?
The InChIKey is WYYJZKFHHNXXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c25-20-10-7-16-14-17(8-9-18(16)23-20)29(27,28)22-12-11-21(26)24-13-3-5-15-4-1-2-6-19(15)24/h7-10,14-15,19,22H,1-6,11-13H2,(H,23,25).
What are the key properties of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide?
N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide has a molecular weight of 417.53 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-oxo-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 46275060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).