N-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide

C22H26N2O4S — CID 166688873

IUPACN-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide
SMILESCCC(C)(C)CCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C22H26N2O4S/c1-4-22(2,3)13-14-28-20-8-6-5-7-19(20)24-29(26,27)17-10-11-18-16(15-17)9-12-21(25)23-18/h5-12,15,24H,4,13-14H2,1-3H3,(H,23,25)
InChIKeyHMRDJSRKCMTZDE-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.53
Rot. Bonds8

About N-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide

N-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide (PubChem CID 166688873) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide
PubChem CID166688873
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide
SMILESCCC(C)(C)CCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C22H26N2O4S/c1-4-22(2,3)13-14-28-20-8-6-5-7-19(20)24-29(26,27)17-10-11-18-16(15-17)9-12-21(25)23-18/h5-12,15,24H,4,13-14H2,1-3H3,(H,23,25)
InChIKeyHMRDJSRKCMTZDE-UHFFFAOYSA-N
XLogP4.53
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide?
The IUPAC name of N-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide (CID 166688873) is N-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide.
What is the SMILES notation for N-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide?
The canonical SMILES for N-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide is CCC(C)(C)CCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1.
What is the InChIKey of N-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide?
The InChIKey is HMRDJSRKCMTZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-4-22(2,3)13-14-28-20-8-6-5-7-19(20)24-29(26,27)17-10-11-18-16(15-17)9-12-21(25)23-18/h5-12,15,24H,4,13-14H2,1-3H3,(H,23,25).
What are the key properties of N-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide?
N-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide has a molecular weight of 414.53 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 166688873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).