3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid

C15H21N3O5S — CID 142671897

IUPAC3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)NCCC1Nc2cc(C(=O)O)ccc2NC1=O
InChIInChI=1S/C15H21N3O5S/c1-15(2,3)24(22,23)16-7-6-11-13(19)18-10-5-4-9(14(20)21)8-12(10)17-11/h4-5,8,11,16-17H,6-7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyKOLCBGVUNSZISB-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.23
Rot. Bonds5

About 3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid

3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid (PubChem CID 142671897) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid
PubChem CID142671897
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)NCCC1Nc2cc(C(=O)O)ccc2NC1=O
InChIInChI=1S/C15H21N3O5S/c1-15(2,3)24(22,23)16-7-6-11-13(19)18-10-5-4-9(14(20)21)8-12(10)17-11/h4-5,8,11,16-17H,6-7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyKOLCBGVUNSZISB-UHFFFAOYSA-N
XLogP1.23
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(methoxymethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 82790960
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
CID 23155448
methyl 3-[2-(naphthalene-2-carbonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylate
CID 142671841
(2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 975592
3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid
CID 79290535
2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 20975245
3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 82790802
6-tert-butyl-3-ethyl-3,4-dihydro-1H-quinoxalin-2-one
CID 84627180
6-bromo-3-(2-methoxyethyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 79290350
N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
CID 171537988
(2R)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92695881
(3R)-3-benzyl-2-oxo-N-phenylmethoxy-3,4-dihydro-1H-quinoxaline-6-carboxamide
CID 142671881

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid (CID 142671897) is 3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid is CC(C)(C)S(=O)(=O)NCCC1Nc2cc(C(=O)O)ccc2NC1=O.
What is the InChIKey of 3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid?
The InChIKey is KOLCBGVUNSZISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-15(2,3)24(22,23)16-7-6-11-13(19)18-10-5-4-9(14(20)21)8-12(10)17-11/h4-5,8,11,16-17H,6-7H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid?
3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid has a molecular weight of 355.42 g/mol, XLogP of 1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 142671897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).