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

C17H20N4O5S — CID 122277639

IUPAC2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCn1nc2c(cc1=O)CCCC2
InChIInChI=1S/C17H20N4O5S/c1-12-6-7-14(21(23)24)11-16(12)27(25,26)18-8-9-20-17(22)10-13-4-2-3-5-15(13)19-20/h6-7,10-11,18H,2-5,8-9H2,1H3
InChIKeySHAQHBHBWJXLRH-UHFFFAOYSA-N
MW392.44 g/mol
LogP1.32
Rot. Bonds6

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

2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide (PubChem CID 122277639) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
PubChem CID122277639
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCn1nc2c(cc1=O)CCCC2
InChIInChI=1S/C17H20N4O5S/c1-12-6-7-14(21(23)24)11-16(12)27(25,26)18-8-9-20-17(22)10-13-4-2-3-5-15(13)19-20/h6-7,10-11,18H,2-5,8-9H2,1H3
InChIKeySHAQHBHBWJXLRH-UHFFFAOYSA-N
XLogP1.32
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide (CID 122277639) is 2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCn1nc2c(cc1=O)CCCC2.
What is the InChIKey of 2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide?
The InChIKey is SHAQHBHBWJXLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-12-6-7-14(21(23)24)11-16(12)27(25,26)18-8-9-20-17(22)10-13-4-2-3-5-15(13)19-20/h6-7,10-11,18H,2-5,8-9H2,1H3.
What are the key properties of 2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide?
2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide has a molecular weight of 392.44 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 122277639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).