N-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide

C18H25N3O3S — CID 22548591

IUPACN-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide
SMILESO=c1ccc2cc(S(=O)(=O)NCCCN3CCCCCC3)ccc2[nH]1
InChIInChI=1S/C18H25N3O3S/c22-18-9-6-15-14-16(7-8-17(15)20-18)25(23,24)19-10-5-13-21-11-3-1-2-4-12-21/h6-9,14,19H,1-5,10-13H2,(H,20,22)
InChIKeyXGQJOYMUGHBWIF-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.07
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide

N-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide (PubChem CID 22548591) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide
PubChem CID22548591
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide
SMILESO=c1ccc2cc(S(=O)(=O)NCCCN3CCCCCC3)ccc2[nH]1
InChIInChI=1S/C18H25N3O3S/c22-18-9-6-15-14-16(7-8-17(15)20-18)25(23,24)19-10-5-13-21-11-3-1-2-4-12-21/h6-9,14,19H,1-5,10-13H2,(H,20,22)
InChIKeyXGQJOYMUGHBWIF-UHFFFAOYSA-N
XLogP2.07
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinoline-6-sulfonamide
CID 22576547
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-oxo-1H-quinoline-6-sulfonamide
CID 46361480
2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinoline-6-sulfonamide
CID 22548573
N-cyclohexyl-3-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]propanamide
CID 46275014
3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 106611329
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
N-[5-(azepan-1-yl)pentyl]benzenesulfonamide
CID 110444590
3-amino-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 61106956
N-cycloheptyl-2-oxo-1H-quinoline-6-sulfonamide
CID 22548526
4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 4988896
2-oxo-N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8843324
4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide (CID 22548591) is N-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide is O=c1ccc2cc(S(=O)(=O)NCCCN3CCCCCC3)ccc2[nH]1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide?
The InChIKey is XGQJOYMUGHBWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c22-18-9-6-15-14-16(7-8-17(15)20-18)25(23,24)19-10-5-13-21-11-3-1-2-4-12-21/h6-9,14,19H,1-5,10-13H2,(H,20,22).
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide?
N-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide has a molecular weight of 363.48 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-oxo-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 22548591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).