4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide

C16H18N4O5S — CID 122277638

IUPAC4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
SMILESO=c1cc2c(nn1CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)CCCC2
InChIInChI=1S/C16H18N4O5S/c21-16-11-12-3-1-2-4-15(12)18-19(16)10-9-17-26(24,25)14-7-5-13(6-8-14)20(22)23/h5-8,11,17H,1-4,9-10H2
InChIKeyYFKKEZGWVZJVFE-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.01
Rot. Bonds6

About 4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide

4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide (PubChem CID 122277638) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
PubChem CID122277638
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
SMILESO=c1cc2c(nn1CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)CCCC2
InChIInChI=1S/C16H18N4O5S/c21-16-11-12-3-1-2-4-15(12)18-19(16)10-9-17-26(24,25)14-7-5-13(6-8-14)20(22)23/h5-8,11,17H,1-4,9-10H2
InChIKeyYFKKEZGWVZJVFE-UHFFFAOYSA-N
XLogP1.01
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
CID 122277639
N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-4-phenylbenzenesulfonamide
CID 122277641
methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate
CID 122162346
N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122280926
2-(4-nitrophenyl)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]acetamide
CID 122280460
3,5-difluoro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide
CID 122280969
N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]pyridine-3-sulfonamide
CID 122280910
4-ethoxy-3-methyl-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
CID 122277709
(E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide
CID 122277337
N-[4-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethylsulfamoyl]phenyl]butanamide
CID 122280937
11-oxo-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 122277722
2-[2-(dimethylsulfamoylamino)ethyl]-3-oxo-5,6,7,8-tetrahydrocinnoline
CID 122277609

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide (CID 122277638) is 4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide is O=c1cc2c(nn1CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)CCCC2.
What is the InChIKey of 4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide?
The InChIKey is YFKKEZGWVZJVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c21-16-11-12-3-1-2-4-15(12)18-19(16)10-9-17-26(24,25)14-7-5-13(6-8-14)20(22)23/h5-8,11,17H,1-4,9-10H2.
What are the key properties of 4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide?
4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide has a molecular weight of 378.41 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 122277638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).