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

C21H24N2O4S — CID 161158270

IUPACN-[2-(3,3-dimethylbutoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide
SMILESCC(C)(C)CCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C21H24N2O4S/c1-21(2,3)12-13-27-19-7-5-4-6-18(19)23-28(25,26)16-9-10-17-15(14-16)8-11-20(24)22-17/h4-11,14,23H,12-13H2,1-3H3,(H,22,24)
InChIKeyUPOVEDRAKLYTBF-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.14
Rot. Bonds6

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

N-[2-(3,3-dimethylbutoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide (PubChem CID 161158270) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[2-(3,3-dimethylbutoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,3-dimethylbutoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide
PubChem CID161158270
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameN-[2-(3,3-dimethylbutoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide
SMILESCC(C)(C)CCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C21H24N2O4S/c1-21(2,3)12-13-27-19-7-5-4-6-18(19)23-28(25,26)16-9-10-17-15(14-16)8-11-20(24)22-17/h4-11,14,23H,12-13H2,1-3H3,(H,22,24)
InChIKeyUPOVEDRAKLYTBF-UHFFFAOYSA-N
XLogP4.14
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,3-dimethylpentoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide
CID 166688873
methyl 2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]benzoate
CID 126458941
N-cycloheptyl-2-oxo-1H-quinoline-6-sulfonamide
CID 22548526
N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-2-oxo-1H-quinoline-6-sulfonamide
CID 91030950
4-methoxy-1-N,3-N-bis(2-propoxyphenyl)benzene-1,3-disulfonamide
CID 25060735
N-(2-ethoxyphenyl)-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 110760726
3,4-dimethoxy-N-(2-propoxyphenyl)benzenesulfonamide
CID 4828136
(2S)-N-ethyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-(2-propoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 162476878
2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinoline-6-sulfonamide
CID 22548573
4-bromo-N-(2-propoxyphenyl)benzenesulfonamide
CID 26952096
N-[2-(2-hydroxyethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169372164
2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid
CID 163977991

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethylbutoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide?
The IUPAC name of N-[2-(3,3-dimethylbutoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide (CID 161158270) is N-[2-(3,3-dimethylbutoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide.
What is the SMILES notation for N-[2-(3,3-dimethylbutoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide?
The canonical SMILES for N-[2-(3,3-dimethylbutoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide is CC(C)(C)CCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1.
What is the InChIKey of N-[2-(3,3-dimethylbutoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide?
The InChIKey is UPOVEDRAKLYTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-21(2,3)12-13-27-19-7-5-4-6-18(19)23-28(25,26)16-9-10-17-15(14-16)8-11-20(24)22-17/h4-11,14,23H,12-13H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(3,3-dimethylbutoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide?
N-[2-(3,3-dimethylbutoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide has a molecular weight of 400.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethylbutoxy)phenyl]-2-oxo-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 161158270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).